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高端化学品
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酰肼
氯苯酰肼
4-氯苯甲酰肼
高端化学品
有机砌块
酰肼
氯代物 肼 胺 芳基 酰肼 酰胺 苯 苯环化合物 芳香杂环化合物
氯苯酰肼

CAS号：536-40-3

CAS号536-40-3, 是酰肼类化合物, 分子量为170.59, 分子式C7H7ClN2O, 标准纯度98%, 毕得医药(Bidepharm)提供536-40-3批次质检（如NMR, HPLC, GC）等检测报告。

4-氯苯甲酰肼 (请以英文为准,中文仅做参考)

4-Chlorobenzhydrazide

货号：BD10503 4-Chlorobenzhydrazide 标准纯度：, 98%
536-40-3
536-40-3
536-40-3

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标准纯度包装价格上海深圳天津武汉成都VIP价格数量

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  • 产品信息
  • 结构/产品资料
  • 应用领域
产品名称 : 4-Chlorobenzhydrazide
中文名称 : 4-氯苯甲酰肼(请以英文为准,中文仅做参考)
CAS号 : 536-40-3
分子式 : C7H7ClN2O
线性分子式 : H2NNHC(O)C6H4Cl
分子量 : 170.60
MDL NO : MFCD00007603
沸点 : -
Pubchem ID : 10816
InChIKey : PKBGHORNUFQAAW-UHFFFAOYSA-N

常用 :

SDS-BD10503

2D :

3D :

【用途一】

计算化学

Physicochemical Properties

Num. heavy atoms 11
Num. arom. heavy atoms 6
Fraction Csp3 0.0
Num. rotatable bonds 2
Num. H-bond acceptors 2.0
Num. H-bond donors 2.0
Molar Refractivity 42.35
TPSA ?

Topological Polar Surface Area: Calculated from
Ertl P. et al. 2000 J. Med. Chem.

55.12 Ų

Lipophilicity

Log Po/w (iLOGP)?

iLOGP: in-house physics-based method implemented from
Daina A et al. 2014 J. Chem. Inf. Model.

1.44
Log Po/w (XLOGP3)?

XLOGP3: Atomistic and knowledge-based method calculated by
XLOGP program, version 3.2.2, courtesy of CCBG, Shanghai Institute of Organic Chemistry

1.18
Log Po/w (WLOGP)?

WLOGP: Atomistic method implemented from
Wildman SA and Crippen GM. 1999 J. Chem. Inf. Model.

0.94
Log Po/w (MLOGP)?

MLOGP: Topological method implemented from
Moriguchi I. et al. 1992 Chem. Pharm. Bull.
Moriguchi I. et al. 1994 Chem. Pharm. Bull.
Lipinski PA. et al. 2001 Adv. Drug. Deliv. Rev.

1.73
Log Po/w (SILICOS-IT)?

SILICOS-IT: Hybrid fragmental/topological method calculated by
FILTER-IT program, version 1.0.2, courtesy of SILICOS-IT, http://www.silicos-it.com

0.84
Consensus Log Po/w?

Consensus Log Po/w: Average of all five predictions

1.23

Water Solubility

Log S (ESOL)?

ESOL: Topological method implemented from
Delaney JS. 2004 J. Chem. Inf. Model.

-1.91
Solubility 2.09 mg/ml ; 0.0122 mol/l
Class?

Solubility class: Log S scale
Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly

Very soluble
Log S (Ali)?

Ali: Topological method implemented from
Ali J. et al. 2012 J. Chem. Inf. Model.

-1.93
Solubility 1.99 mg/ml ; 0.0117 mol/l
Class?

Solubility class: Log S scale
Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly

Very soluble
Log S (SILICOS-IT)?

SILICOS-IT: Fragmental method calculated by
FILTER-IT program, version 1.0.2, courtesy of SILICOS-IT, http://www.silicos-it.com

-2.65
Solubility 0.383 mg/ml ; 0.00224 mol/l
Class?

Solubility class: Log S scale
Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly

Soluble

Pharmacokinetics

GI absorption?

Gatrointestinal absorption: according to the white of the BOILED-Egg

 High
BBB permeant?

BBB permeation: according to the yolk of the BOILED-Egg

 Yes
P-gp substrate?

P-glycoprotein substrate: SVM model built on 1033 molecules (training set)
and tested on 415 molecules (test set)
10-fold CV: ACC=0.72 / AUC=0.77
External: ACC=0.88 / AUC=0.94

 No
CYP1A2 inhibitor?

Cytochrome P450 1A2 inhibitor: SVM model built on 9145 molecules (training set)
and tested on 3000 molecules (test set)
10-fold CV: ACC=0.83 / AUC=0.90
External: ACC=0.84 / AUC=0.91

 No
CYP2C19 inhibitor?

Cytochrome P450 2C19 inhibitor: SVM model built on 9272 molecules (training set)
and tested on 3000 molecules (test set)
10-fold CV: ACC=0.80 / AUC=0.86
External: ACC=0.80 / AUC=0.87

 No
CYP2C9 inhibitor?

Cytochrome P450 2C9 inhibitor: SVM model built on 5940 molecules (training set)
and tested on 2075 molecules (test set)
10-fold CV: ACC=0.78 / AUC=0.85
External: ACC=0.71 / AUC=0.81

 No
CYP2D6 inhibitor?

Cytochrome P450 2D6 inhibitor: SVM model built on 3664 molecules (training set)
and tested on 1068 molecules (test set)
10-fold CV: ACC=0.79 / AUC=0.85
External: ACC=0.81 / AUC=0.87

 No
CYP3A4 inhibitor?

Cytochrome P450 3A4 inhibitor: SVM model built on 7518 molecules (training set)
and tested on 2579 molecules (test set)
10-fold CV: ACC=0.77 / AUC=0.85
External: ACC=0.78 / AUC=0.86

 No
Log Kp (skin permeation)?

Skin permeation: QSPR model implemented from
Potts RO and Guy RH. 1992 Pharm. Res.

-6.5 cm/s

Druglikeness

Lipinski?

Lipinski (Pfizer) filter: implemented from
Lipinski CA. et al. 2001 Adv. Drug Deliv. Rev.
MW ≤ 500
MLOGP ≤ 4.15
N or O ≤ 10
NH or OH ≤ 5

 0.0
Ghose?

Ghose filter: implemented from
Ghose AK. et al. 1999 J. Comb. Chem.
160 ≤ MW ≤ 480
-0.4 ≤ WLOGP ≤ 5.6
40 ≤ MR ≤ 130
20 ≤ atoms ≤ 70

 None
Veber?

Veber (GSK) filter: implemented from
Veber DF. et al. 2002 J. Med. Chem.
Rotatable bonds ≤ 10
TPSA ≤ 140

 0.0
Egan?

Egan (Pharmacia) filter: implemented from
Egan WJ. et al. 2000 J. Med. Chem.
WLOGP ≤ 5.88
TPSA ≤ 131.6

 0.0
Muegge?

Muegge (Bayer) filter: implemented from
Muegge I. et al. 2001 J. Med. Chem.
200 ≤ MW ≤ 600
-2 ≤ XLOGP ≤ 5
TPSA ≤ 150
Num. rings ≤ 7
Num. carbon > 4
Num. heteroatoms > 1
Num. rotatable bonds ≤ 15
H-bond acc. ≤ 10
H-bond don. ≤ 5

 1.0
Bioavailability Score?

Abbott Bioavailability Score: Probability of F > 10% in rat
implemented from
Martin YC. 2005 J. Med. Chem.

0.55

Medicinal Chemistry

PAINS?

Pan Assay Interference Structures: implemented from
Baell JB. & Holloway GA. 2010 J. Med. Chem.

0.0 alert
Brenk?

Structural Alert: implemented from
Brenk R. et al. 2008 ChemMedChem

2.0 alert
Leadlikeness?

Leadlikeness: implemented from
Teague SJ. 1999 Angew. Chem. Int. Ed.
250 ≤ MW ≤ 350
XLOGP ≤ 3.5
Num. rotatable bonds ≤ 7

 1.0
Synthetic accessibility?

Synthetic accessibility score: from 1 (very easy) to 10 (very difficult)
based on 1024 fragmental contributions (FP2) modulated by size and complexity penaties,
trained on 12'782'590 molecules and tested on 40 external molecules (r2 = 0.94)

 1.08

合成路线：*资料仅供科研用途参考，更多细节请参阅原文出处。

  • 合成路线-上游产品

1~14  ►

1. 合成：536-40-3

7335-27-5

536-40-3
产率 合成条件 实验步骤
91% With hydrazine hydrate In ethanol; waterReflux 一般步骤：通过一锅常规方法合成酰肼（30-58）。将苯甲酸或其衍生物（10mmol）溶于乙醇（20mL）中。 加入硫酸（3N，2mL）并将反应内容物回流6小时。 用TLC监测反应。 反应完成后，通过加入固体NaHCO 3中和反应混合物，并过滤除去过量的NaHCO3。 在含有乙酯的中和反应混合物中，加入一水合肼（1.5mL，3mmol）并回流3-6小时以完成反应。通过蒸馏除去乙醇和未反应的肼至1/3体积。 将反应内容物冷却，过滤并用甲醇重结晶，得到所需的酰肼晶体（参见支持信息）。
91.9% With hydrazine hydrate In ethanol at 80℃; for 6 h; 将（10.83mmol）4-氯苯甲酸乙酯和50mL无水乙醇加入到100mL圆底烧瓶中，并加入1.08g（21.67mmol）80％水合肼。 将油浴温度为80℃，加热回流6小时，通过TLC结束反应，减压蒸馏除去溶剂，向体系中加入30mL纯水，用二氯甲烷萃取，最后 白色固体1.7克，收率91.9％，
82% With hydrazine hydrate In ethanolReflux 一般步骤：将苯甲酸乙酯（11-15,1.5g，9.98mmol）和2-苯基乙酸乙酯（16-20,1.5g，9.13mmol）溶解在乙醇中，然后加入水合肼（99％）并重新加入8-12h。 浓缩乙醇，将所得残余物倒入冰冷的水中并搅拌15-20分钟，将投出的固体在泵中过滤并干燥，得到相应的苯甲酰肼（21-25）和2-苯基乙酰肼（26-30）。 产量80-82％。
79.3% With hydrazine hydrate In ethanolReflux 通用方法：加入分离的酯2a-e（10mmol）的乙醇（20mL），水合肼（97％，3mL）溶液，加热回流5-8h。 冷却后，滤出形成的沉淀，用水洗涤，干燥，用乙醇结晶。
79.3% With hydrazine hydrate In ethanolReflux 通用方法：将水合肼（97％，30mmol，1.5mL）加入到分离的酯2a-e（10mmol）的乙醇（20mL）溶液中，并将混合物加热回流5-8小时。 冷却后，滤出所得沉淀物，用水洗涤，干燥，用乙醇结晶。

更多
参考文献：
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更多

2. 合成：536-40-3

1126-46-1

536-40-3
产率 合成条件 实验步骤
93.4% With hydrazine hydrate In ethanol for 5 h; Reflux 通用方法：将水合肼（20.00mmol）在2mL EtOH中的溶液滴加到酯2（5.00mmol）中。 将混合物回流5小时并过滤，通过用冰水洗涤残余物得到相应的酸酰肼3。
92% With hydrazine hydrate In methanolReflux 通用方法：将化合物（2）（0.1mol）置于带有甲醇（100mL）的圆底烧瓶中。 在温和搅拌下滴加水合肼（99％）（0.15mol，5.7mL）。 将反应混合物回流4-6小时。 在减压下蒸馏除去过量的甲醇。 将沉淀的酰肼干燥并从甲醇中重结晶（Zamani和Faghihi 2003）。
88% With hydrazine hydrate In water at 50 - 60℃; for 0.17 h; 一般程序：途径A-水合肼64％（v / v）（30.0mL，0.33mol）加热至50-60℃。加入预先分离的甲酯（0.01mol）并将混合物回流10分钟。在水浴中依次进行冷却，然后进行冰浴和干冰 - 乙醇浴。过滤固体并用冷水洗涤。需要不同的条件来获得4-硝基-3-（三氟甲基）二苯甲酰肼（3d）和4-硝基苯甲酰肼（3h）。将64％水合物（v / v）（30.0mL，0.33mol）在冰浴中冷却至-3至2℃。加入各自的甲酯（0.01mol）并将混合物搅拌1小时。冷却在干冰 - 乙醇浴中进行。过滤固体并用冷水洗涤。路径B-各取代的苯甲酸（0.01mol）在2小时内在20.0mL（0.50mol）无水甲醇和0.5mL（1.0mmol）硫酸中回流。将反应混合物冷却至室温。加入80％水合物（v / v）（10.0mL，0.11mol）。保持该系统剧烈搅拌30分钟。在具有连接在苯部分中的4-硝基和4-硝基-3-三氟甲基取代基的化合物的情况下，在室温下加入80％水合物（v / v）后，将反应混合物在冰浴中冷却并在1小时内保持搅拌。在这些时间之后，将混合物保持在低温下，得到3。
82.4% With hydrazine hydrate In ethanolReflux 通用方法：向适当的苯甲酸甲酯（1.0mmol）的乙醇（30mL）溶液中加入一水合肼（0.15g，3.0mmol）。 将反应混合物在回流下加热过夜。 反应完成后，减压蒸发溶剂，残余物用水（2×3mL）洗涤，过滤得到的固体并干燥，得到苯甲酰肼衍生物3a-c。

更多
参考文献：
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[41] Australian Journal of Chemistry, 2012, vol. 65, # 10, p. 1413 - 1419,7
[42] Australian Journal of Chemistry, 2012, vol. 65, # 10, p. 1413 - 1419
[43] Chemical Communications (Cambridge, United Kingdom), 2012, vol. 48, # 92, p. 11307 - 11309,3
[44] Medicinal Chemistry Research, 2013, vol. 22, # 3, p. 1305 - 1312
[45] Bioorganic and Medicinal Chemistry, 2013, vol. 21, # 17, p. 5395 - 5406
[46] Medicinal Chemistry Research, 2013, vol. 22, # 10, p. 4980 - 4991
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[48] Comptes Rendus Chimie, 2015, vol. 18, # 12, p. 1320 - 1327
[49] Phosphorus, Sulfur and Silicon and the Related Elements, 2016, vol. 191, # 6, p. 904 - 907
[50] Bioorganic and Medicinal Chemistry Letters, 2014, vol. 24, # 1, p. 192 - 194
[51] Polyhedron, 2014, vol. 68, p. 164 - 171
[52] European Journal of Medicinal Chemistry, 2014, vol. 80, p. 167 - 174
[53] Medicinal Chemistry Research, 2014, vol. 23, # 4, p. 1661 - 1671
[54] Synthetic Communications, 2014, vol. 44, # 18, p. 2724 - 2737
[55] European Journal of Medicinal Chemistry, 2014, vol. 87, p. 175 - 185
[56] New Journal of Chemistry, 2015, vol. 39, # 1, p. 453 - 460
[57] Bioorganic and Medicinal Chemistry Letters, 2015, vol. 25, # 3, p. 481 - 484
[58] Chemical Communications, 2015, vol. 51, # 76, p. 14365 - 14368
[59] Patent: WO2016/108249, 2016, A1. Location in patent: Paragraph 063
[60] Journal of Heterocyclic Chemistry, 2016, vol. 53, # 5, p. 1651 - 1654
[61] Bioorganic Chemistry, 2016, vol. 69, p. 48 - 63
[62] Letters in Drug Design and Discovery, 2016, vol. 13, # 9, p. 968 - 981
[63] Journal of the Chemical Society of Pakistan, 2016, vol. 38, # 5, p. 864 - 881
[64] Chemical Biology and Drug Design, 2017, vol. 89, # 1, p. 47 - 60
[65] Arkivoc, 2016, vol. 2017, # 2, p. 87 - 106
[66] Oriental Journal of Chemistry, 2017, vol. 33, # 1, p. 335 - 345
[67] Chemical Biology and Drug Design, 2017, vol. 90, # 2, p. 200 - 209
[68] Patent: CN106866708, 2017, A. Location in patent: Paragraph 0059; 0066; 0073
[69] Arkivoc, 2017, vol. 2017, # 5, p. 293 - 300
[70] Bulletin of the Chemical Society of Ethiopia, 2017, vol. 31, # 3, p. 481 - 489
[71] Pharmaceutical Chemistry Journal, 2018, vol. 51, # 10, p. 907 - 917
[72] Bioorganic and Medicinal Chemistry, 2018, vol. 26, # 8, p. 1971 - 1985
[73] Letters in Drug Design and Discovery, 2018, vol. 15, # 4, p. 363 - 374
[74] Bioorganic and Medicinal Chemistry Letters, 2018,

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3. 合成：536-40-3

74-11-3

536-40-3
产率 合成条件 实验步骤
74%
Stage #1: With thionyl chloride In methanol at 50℃; for 4 h; Cooling with ice
Stage #2: With hydrazine hydrate In ethanol for 4 h; Reflux		 将4-氯苯甲酸（3.2g，20mmol）溶于甲醇（30mL）中，在冰浴中缓慢加入2mL亚硫酰氯。 在50°C加热4小时（15mLX3），旋转干燥使用; 前一步在30mL乙醇中，加入80mL水合肼4mL，回流反应加热（15mLX3），将混合物冷却至室温，4h，冷却，沉淀出白色固体，过滤干燥，得白色固体2. 5g，收率74％。
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[103] European Journal of Medicinal Chemistry, 2018, vol. 151, p. 705 - 722
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相关分类

高端化学品 有机砌块 肼
高端化学品 有机砌块 胺
高端化学品 有机砌块 芳基
高端化学品 有机砌块 酰肼
高端化学品 有机砌块 酰胺
分子砌块 芳环 苯
高端化学品 有机砌块 苯环化合物
高端化学品 杂环砌块 芳香杂环化合物

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合成路线

1. 合成：536-40-3

7335-27-5

536-40-3
产率 合成条件 实验参考步骤
91% With hydrazine hydrate In ethanol; waterReflux 一般步骤：通过一锅常规方法合成酰肼（30-58）。将苯甲酸或其衍生物（10mmol）溶于乙醇（20mL）中。 加入硫酸（3N，2mL）并将反应内容物回流6小时。 用TLC监测反应。 反应完成后，通过加入固体NaHCO 3中和反应混合物，并过滤除去过量的NaHCO3。 在含有乙酯的中和反应混合物中，加入一水合肼（1.5mL，3mmol）并回流3-6小时以完成反应。通过蒸馏除去乙醇和未反应的肼至1/3体积。 将反应内容物冷却，过滤并用甲醇重结晶，得到所需的酰肼晶体（参见支持信息）。
91.9% With hydrazine hydrate In ethanol at 80℃; for 6 h; 将（10.83mmol）4-氯苯甲酸乙酯和50mL无水乙醇加入到100mL圆底烧瓶中，并加入1.08g（21.67mmol）80％水合肼。 将油浴温度为80℃，加热回流6小时，通过TLC结束反应，减压蒸馏除去溶剂，向体系中加入30mL纯水，用二氯甲烷萃取，最后 白色固体1.7克，收率91.9％，
82% With hydrazine hydrate In ethanolReflux 一般步骤：将苯甲酸乙酯（11-15,1.5g，9.98mmol）和2-苯基乙酸乙酯（16-20,1.5g，9.13mmol）溶解在乙醇中，然后加入水合肼（99％）并重新加入8-12h。 浓缩乙醇，将所得残余物倒入冰冷的水中并搅拌15-20分钟，将投出的固体在泵中过滤并干燥，得到相应的苯甲酰肼（21-25）和2-苯基乙酰肼（26-30）。 产量80-82％。
79.3% With hydrazine hydrate In ethanolReflux 通用方法：加入分离的酯2a-e（10mmol）的乙醇（20mL），水合肼（97％，3mL）溶液，加热回流5-8h。 冷却后，滤出形成的沉淀，用水洗涤，干燥，用乙醇结晶。
79.3% With hydrazine hydrate In ethanolReflux 通用方法：将水合肼（97％，30mmol，1.5mL）加入到分离的酯2a-e（10mmol）的乙醇（20mL）溶液中，并将混合物加热回流5-8小时。 冷却后，滤出所得沉淀物，用水洗涤，干燥，用乙醇结晶。

更多
参考文献：
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[69] Indian Journal of Chemistry - Section B Organic and Medicinal Chemistry, 2016, vol. 55B, # 2, p. 207 - 212
[70] Journal of Heterocyclic Chemistry, 2017, vol. 54, # 2, p. 1423 - 1429
[71] ChemMedChem, 2017, vol. 12, # 12, p. 972 - 985
[72] European Journal of Medicinal Chemistry, 2017, vol. 138, p. 140 - 151
[73] Chemical Biology and Drug Design, 2017, vol. 90, # 2, p. 236 - 243
[74] Bioorganic and Medicinal Chemistry, 2017, vol. 25, # 20, p. 5652 - 5661
[75] Medicinal Chemistry Research, 2017, vol. 26, # 12, p. 3367 - 3374
[76] Archiv der Pharmazie, 2017, vol. 350, # 11,
[77] Oriental Journal of Chemistry, 2017, vol. 33, # 6, p. 2930 - 2936
[78] RSC Advances, 2018, vol. 8, # 12, p. 6306 - 6314
[79] Bioorganic Chemistry, 2018, vol. 80, p. 99 - 111
[80] Journal of the Chemical Society of Pakistan, 2018, vol. 40, # 2,

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2. 合成：536-40-3

1126-46-1

536-40-3
产率 合成条件 实验参考步骤
93.4% With hydrazine hydrate In ethanol for 5 h; Reflux 通用方法：将水合肼（20.00mmol）在2mL EtOH中的溶液滴加到酯2（5.00mmol）中。 将混合物回流5小时并过滤，通过用冰水洗涤残余物得到相应的酸酰肼3。
92% With hydrazine hydrate In methanolReflux 通用方法：将化合物（2）（0.1mol）置于带有甲醇（100mL）的圆底烧瓶中。 在温和搅拌下滴加水合肼（99％）（0.15mol，5.7mL）。 将反应混合物回流4-6小时。 在减压下蒸馏除去过量的甲醇。 将沉淀的酰肼干燥并从甲醇中重结晶（Zamani和Faghihi 2003）。
88% With hydrazine hydrate In water at 50 - 60℃; for 0.17 h; 一般程序：途径A-水合肼64％（v / v）（30.0mL，0.33mol）加热至50-60℃。加入预先分离的甲酯（0.01mol）并将混合物回流10分钟。在水浴中依次进行冷却，然后进行冰浴和干冰 - 乙醇浴。过滤固体并用冷水洗涤。需要不同的条件来获得4-硝基-3-（三氟甲基）二苯甲酰肼（3d）和4-硝基苯甲酰肼（3h）。将64％水合物（v / v）（30.0mL，0.33mol）在冰浴中冷却至-3至2℃。加入各自的甲酯（0.01mol）并将混合物搅拌1小时。冷却在干冰 - 乙醇浴中进行。过滤固体并用冷水洗涤。路径B-各取代的苯甲酸（0.01mol）在2小时内在20.0mL（0.50mol）无水甲醇和0.5mL（1.0mmol）硫酸中回流。将反应混合物冷却至室温。加入80％水合物（v / v）（10.0mL，0.11mol）。保持该系统剧烈搅拌30分钟。在具有连接在苯部分中的4-硝基和4-硝基-3-三氟甲基取代基的化合物的情况下，在室温下加入80％水合物（v / v）后，将反应混合物在冰浴中冷却并在1小时内保持搅拌。在这些时间之后，将混合物保持在低温下，得到3。
82.4% With hydrazine hydrate In ethanolReflux 通用方法：向适当的苯甲酸甲酯（1.0mmol）的乙醇（30mL）溶液中加入一水合肼（0.15g，3.0mmol）。 将反应混合物在回流下加热过夜。 反应完成后，减压蒸发溶剂，残余物用水（2×3mL）洗涤，过滤得到的固体并干燥，得到苯甲酰肼衍生物3a-c。

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参考文献：
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[55] European Journal of Medicinal Chemistry, 2014, vol. 87, p. 175 - 185
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[69] Arkivoc, 2017, vol. 2017, # 5, p. 293 - 300
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[74] Bioorganic and Medicinal Chemistry Letters, 2018,

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3. 合成：536-40-3

74-11-3

536-40-3
产率 合成条件 实验参考步骤
74%
Stage #1: With thionyl chloride In methanol at 50℃; for 4 h; Cooling with ice
Stage #2: With hydrazine hydrate In ethanol for 4 h; Reflux		 将4-氯苯甲酸（3.2g，20mmol）溶于甲醇（30mL）中，在冰浴中缓慢加入2mL亚硫酰氯。 在50°C加热4小时（15mLX3），旋转干燥使用; 前一步在30mL乙醇中，加入80mL水合肼4mL，回流反应加热（15mLX3），将混合物冷却至室温，4h，冷却，沉淀出白色固体，过滤干燥，得白色固体2. 5g，收率74％。
参考文献：
[1] European Journal of Medicinal Chemistry, 2017, vol. 138, p. 396 - 406
[2] Indian Journal of Chemistry - Section B Organic and Medicinal Chemistry, 2010, vol. 49, # 4, p. 526 - 531
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[18] Bioorganic and Medicinal Chemistry, 2011, vol. 19, # 21, p. 6293 - 6301
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4. 合成：536-40-3

619-56-7

536-40-3
产率 合成条件 实验参考步骤
78% With silica gel; hydrazine In neat (no solvent) at 130℃; for 24 h; Inert atmosphere; Sealed tube 一般步骤：使用标准程序在130℃下制备这些化合物20-24小时。 对于每个反应，将粗产物吸附在硅胶上并在15cm×2.5cm硅胶柱上纯化，用80％EtOAc的己烷溶液洗脱。 分离的产率在表7中给出。
参考文献：
[1] Tetrahedron, 2015, vol. 71, # 48, p. 9101 - 9111
5. 合成：536-40-3

1601-18-9

21909-54-6

536-40-3
产率 合成条件 实验参考步骤
70% With hydrazine hydrate In ethanol for 30 h; Reflux 在无水乙醇（50mL）存在下，将吲哚美辛（0.01mol）的甲酯和水合肼（99％）（0.2mol）回流30小时。用旋转蒸气浓缩反应混合物，并在搅拌下倒入装有冰的烧杯中，在室温下保持4小时。过滤分离出固体。将产物干燥并从乙醇中重结晶。通过薄层色谱仔细检查产物。通过使用不同级分的正己烷和乙酸乙酯的柱色谱法分离两种化合物。第一化合物是2-（6-甲氧基-2-甲基-1H-吲哚-3-基）乙酰肼化合物（1），并作为主要产物获得。得到第二种化合物4-氯苯甲酰肼（2），为次要产物。两种化合物均由光谱数据完全表征。 2-（6-甲氧基-2-甲基-1H-吲哚-3-基）乙酰肼（1）。白颜色;产量：70％;熔点：168-170℃; UV max（甲醇）= 280nm; 1H-NMR（500MHz，DMSO-d6）：δ= 2.38（3H，s，CH3），3.54（2H，s，CH2），3.80（3H，s，OCH3），4.26（2H，s，NH2，D2O） exchg。），6.67（1H，d，J = 8.5Hz，Ar-H），7.16（2H，d，J = 7.5Hz，Ar-H），9.16（1H，s，NH，D2O exchg。），10.62 （1H，s，CONH，D2O exchg。）; 13 C-NMR（125MHz，DMSO-d6）：δ= 12.0（CH 3），30.2（CH 2），55.8（OCH 3），101.1,105.1,109.8,110.0,111.7,128.0,129.3,129.7,130.6,134.3,153.4 ，170.8（C = O）; ms：m / z = 233.11 [M] +，234.07 [M + 1] +;分析：C12H15N3O2，计算值。 C 61.79，H 6.48，N 18.01％;发现C 61.58，H 6.46，N 18.05％。 4-氯苯甲酰肼（2）。白颜色;产量：20％;熔点：148-150℃; UV max（甲醇）= 230nm; 1H-NMR（500MHz，DMSO-d6）：δ= 4.53（2H，s，NH2，D2O exchg。），7.52（2H，d，J = 8.5Hz，Ar-H） ），7.84（2H，d，J = 8.5Hz，Ar-H），9.87（1H，s，CONH，D2O exchg。）; 13 C-NMR（125MHz，DMSO-d6）：δ= 128.86,129.32,132.50,136.25,165.29; MS：m / z = 170.45 [M] +;分析：C7H7N2OCl for，calcd。 C 49.28，H 4.14，N 16.42％;发现C 49.37，H 4.12，N 16.46％。
参考文献：
[1] Molecules, 2018, vol. 23, # 6,
[2] Patent: US9808443, 2017, B1. Location in patent: Page/Page column 6
6. 合成：536-40-3

122-01-0

536-40-3
参考文献：
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[10] European Journal of Medicinal Chemistry, 2016, vol. 124, p. 270 - 283

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7. 合成：536-40-3

1871-38-1

536-40-3
参考文献：
[1] Journal of Medicinal Chemistry, 2004, vol. 47, # 27, p. 6760 - 6767
[2] European Journal of Medicinal Chemistry, 2016, vol. 124, p. 270 - 283
8. 合成：536-40-3

10364-95-1

536-40-3
参考文献：
[1] RSC Advances, 2015, vol. 5, # 118, p. 97089 - 97101
[2] Bioorganic and Medicinal Chemistry, 2017, vol. 25, # 1, p. 213 - 220
9. 合成：536-40-3

104-88-1

536-40-3
参考文献：
[1] Journal of Medicinal Chemistry, 2012, vol. 55, # 17, p. 7525 - 7545
[2] New Journal of Chemistry, 2016, vol. 40, # 10, p. 8846 - 8854
10. 合成：536-40-3

1601-18-9

536-40-3
参考文献：
[1] Pharmazie, 2003, vol. 58, # 2, p. 99 - 103
11. 合成：536-40-3

6264-29-5

100-02-7

536-40-3
参考文献：
[1] Canadian Journal of Chemistry, 1998, vol. 76, # 6, p. 729 - 737
12. 合成：536-40-3

N/A

2280-44-6

536-40-3
参考文献：
[1] Carbohydrate Research, 2007, vol. 342, # 5, p. 749 - 752

警告声明

一般
编码说明
P101如需求医，请随身携带产品容器或标签。
P102切勿让儿童接触。
P103使用前请看明标签。
预防
编码说明
P201使用前取得专用说明。
P202在所有的安全预防措施被阅读和理解之前不要处理。
P210远离热源、 热表面、 火花、 明火和其他点火源。禁止吸烟。
P211切勿喷洒在明火或其他点火源上。
P220远离服装和其他可燃材料。
P221采取任何预防措施，以避免与可燃物混合。
P222不得与空气接触。
P223由于其与水的剧烈反应和可能引起的火灾，远离任何与水接触的可能。
P230保持湿润。
P231用惰性气体处理。
P232防潮。
P233保持容器密闭。
P234只能在原容器中存放。
P235保持低温。
P240搁置/结合容器和接收设备。
P241使用防爆的电气/通风/照明等设备。
P242只使用不产生火花的工具。
P243采取防止静电放电的措施。
P244阀门及紧固装置不得带有油脂或油剂。
P250不得遭受研磨/冲击/摩擦等
P251高压容器：切勿穿刺或焚烧，即使不再使用。
P260不要吸入 粉尘/烟/气体/气雾/蒸气/喷雾。
P261避免吸入 粉尘/烟/气体/气雾/蒸气/喷雾。
P262严防进入眼中、接触皮肤或衣服。
P263怀孕和哺乳期间避免接触。
P264处理后要彻底清洗......
P265处理后请将皮肤彻底洗净。
P270使用本产品时不要进食、饮水或吸烟。
P271只能在室外或通风良好处使用。
P272受沾染的工作服不得带出工作场地。
P273避免释放到环境中。
P280戴防护手套/穿防护服/戴防护眼罩/戴防护面具。
P281根据需要使用个人防护装备。
P282戴防寒手套和防护面具或防护眼罩。
P283穿防火或阻燃服装。
P284佩戴呼吸防护装置。
P285如果通风不足，请佩戴呼吸防护装置。
P231 + P232在惰性气体下处理。 防潮。
P235 + P410保持凉爽。 避免日晒。
响应
编码说明
P301如误吞咽：
P301 + P310如误吞咽：立即呼叫解毒中心或医生。
P301 + P312如误吞咽：如感觉不适，呼叫解毒中心或医生/医生。
P301 + P330 + P331如误吞咽： 漱口。不得诱导呕吐
P302如皮肤沾染：
P302 + P334如皮肤沾染：浸入冷水中/用湿绷带包扎。
P302 + P350如皮肤护理：用大量肥皂和水轻轻洗净。
P302 + P352如皮肤沾染：用大量肥皂和水充分清洗。
P303如皮肤(或头发)沾染：
P303 + P361 + P353如皮肤（或头发）沾染：立即去除/脱掉所有沾染的衣服。 用水/淋浴冲洗皮肤。
P304如误吸入：
P304 + P312如误吸入：如感觉不适，呼叫中毒急救中心/医生……
P304 + P340如误吸入：将人转移到空气新鲜处，保持呼吸舒适体位。
P304 + P341如果吸入：如果呼吸困难，将患者移至新鲜空气处并保持呼吸舒适的姿势休息。
P305如进入眼睛：
P305 + P351 + P338如进入眼睛：用水小心冲洗几分钟。如戴隐形眼镜并可方便 地取出，取出隐形眼镜。继续冲洗。
P306如沾染衣服：
P306 + P360如沾染衣服：立即用水充分冲洗沾染的衣服和皮肤，然后脱掉衣服。
P307如果暴露：
P307 + P311如果暴露：呼叫解毒中心或医生/医生。
P308如接触到或相关暴露：
P308 + P313如接触到或相关暴露：求医/就诊。
P309如果暴露或感觉不适：
P309 + P311如果暴露或感觉不适：呼叫解毒中心或医生。
P310立即呼叫中毒急救中心/医生/……
P311呼叫中毒急救中心/医生/……
P312如感觉不适，呼叫中毒急救中心/医生/……
P313求医/就诊。
P314如感觉不适，须求医/就诊。
P315立即求医/就诊。
P320紧急的具体治疗(见本标签上的……)。
P321具体治疗(见本标签上的……)。
P322具体措施(见本标签上的……)。
P330漱口。
P331不得引吐。
P332如发生皮肤刺激：
P332 + P313如发生皮肤刺激：求医/就诊。
P333如发生皮肤刺激或皮疹：
P333 + P313如发生皮肤刺激或皮疹：求医/就诊。
P334浸入冷水中/用湿绷带包扎。
P335掸掉皮肤上的细小颗粒。
P335 + P334刷掉皮肤上的松散颗粒。 浸入凉水中/用湿绷带包裹。
P336用微温水化解冻伤部位。不要搓擦患处。
P337如长时间眼刺激：
P337 + P313如眼刺激持续不退：求医/就诊。
P338如戴隐形眼镜并可方便地取出，取出隐形眼镜。继续冲洗。
P340将人转移到空气新鲜处，保持呼吸舒适体位。
P341如果呼吸困难，将患者移至新鲜空气处并保持呼吸舒适的姿势休息。
P342如有呼吸系统病症：
P342 + P311如出现呼吸系统病症：呼叫中毒急救中心/医生/……
P350用大量肥皂和水轻轻洗净。
P351用水小心冲洗几分钟。
P352用水充分清洗/……
P353用水清洗皮肤/淋浴。
P360立即用水充分冲洗沾染的衣服和皮肤，然后脱掉衣服。
P361立即脱掉所有沾染的衣服。
P362脱掉沾染的衣服。
P363沾染的衣服清洗后方可重新使用。
P370火灾时：
P370 + P376火灾时：如能保证安全，设法堵塞泄漏。
P370 + P378火灾时：使用……灭火。
P370 + P380如果发生火灾：疏散区域。
P370 + P380 + P375火灾时：撤离现场。因有爆炸危险，须远距离灭火。
P371在发生大火和大量泄漏的情况下：
P371 + P380 + P375如发生大火和大量泄漏：撤离现场。因有爆炸危险，须远距离灭火。
P372爆炸危险
P373火烧到爆炸物时切勿救火。
P374在合理的距离内采取正常预防措施进行灭火。
P375因有爆炸危险，须远距离救火。
P376如能保证安全，可设法堵塞泄漏。
P377漏气着火：切勿灭火，除非能够安全地堵塞泄 漏。
P378使用……灭火。
P380撤离现场。
P381在安全的前提下，消除一切火源
P390吸收溢出物，防止材料损坏。
P391收集溢出物。
存储
编码说明
P401存放须遵照……
P402存放于干燥处。
P402 + P404存放在干燥的地方。存放在密闭容器中。
P403存放于通风良好处。
P403 + P233存放在通风良好的地方。 保持容器密闭。
P403 + P235存放在通风良好的地方。 保持凉爽。
P404存放于密闭的容器中。
P405存放处须加锁。
P406存放于耐腐蚀的容器中。
P407堆垛或托盘之间应留有空隙。
P410防日晒。
P410 + P403避免阳光照射。 存放在通风良好的地方。
P410 + P412防日晒。不可暴露在超过50℃/122℉的温度下。
P411贮存温度不超过……
P411 + P235贮存温度不高于……的环境下。保持凉爽。
P412不要暴露在超过50℃/122℉的温度下。
P413温度不超过……时，贮存散货质量大于……
P420单独存放。
P422将内容存储在……
处理
编码说明
P501根据……来处置内装物/容器
P502有关回收和循环使用情况，请咨询制造商或供 应商

危险声明

物理危险
编码说明
H200不稳定爆炸物
H201爆炸物；整体爆炸危险
H202爆炸物；严重迸射危险
H203爆炸物；起火、爆炸或迸射危险
H204起火或迸射危险
H205遇火可能整体爆炸
H220极其易燃气体
H221易燃气体
H222极其易燃气雾剂
H223易燃气雾剂
H224极其易燃液体和蒸气
H225高度易燃液体和蒸气
H226易燃液体和蒸气
H227可燃液体
H228易燃固体
H240加热可能爆炸
H241加热可能起火或爆炸
H242加热可能起火
H250暴露在空气中会自燃
H251自热；可能燃烧
H252数量大时自热；可能燃烧
H260遇水会释放出可燃气体，可能会自燃
H261遇水放出易燃气体
H270可能导致或加剧燃烧；氧化剂
H271可能引起燃烧或爆炸；强氧化剂
H272可能加剧燃烧；氧化剂
H280内装高压气体；遇热可能爆炸
H281内装冷冻气体；可能造成低温灼伤或损伤
H290可能腐蚀金属
健康危险
编码说明
H300吞咽致命
H301吞咽中毒
H302吞咽有害
H303吞咽可能有害
H304吞咽并进入呼吸道可能致命
H305吞咽并进入呼吸道可能有害
H310和皮肤接触致命
H311和皮肤接触有毒
H312和皮肤接触有害
H313皮肤接触可能有害
H314造成严重皮肤灼伤和眼损伤
H315造成皮肤刺激
H316造成轻微皮肤刺激
H317可能导致皮肤过敏反应
H318造成严重眼损伤
H319造成严重眼刺激
H320造成眼刺激
H330吸入致命
H331吸入有毒
H332吸入有害
H333吸入可能有害
H334吸入可能导致过敏或哮喘病症状或呼吸困难
H335可引起呼吸道刺激
H336可引起昏睡或眩晕
H340可能导致遗传性缺陷
H341怀疑会导致遗传性缺陷
H350可能致癌
H351怀疑会致癌
H360可能对生育能力或胎儿造成伤害
H361怀疑对生育能力或胎儿造成伤害
H362可能对母乳喂养 的儿童造成伤害
H370对器官造成损害
H371可能对器官造成损害
H372长期或重复接触会对器官造成伤害
H373长期或重复接触可能对器官造成伤害
环境危险
编码说明
H400对水生生物毒性极大
H401对水生生物有毒
H402对水生生物有害
H410对水生生物毒性极大并具有长期持续影响
H411对水生生物有毒并具有长期持续影响
H412对水生生物有害并具有长期持续影响
H413可能对水生生物造成长期持续有害影响
H420破坏高层大气中的臭氧，危害公共健康和环境

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