benzamide

• ChemBase编号: 79063
• 分子式: C7H7NO
• 平均质量: 121.13658
• 单一同位素质量: 121.05276385
• SMILES: O=C(c1ccccc1)N
• Canonical SMILES: NC(=O)c1ccccc1
• InChI: InChI=1S/C7H7NO/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H2,8,9)
• InChIKey: KXDAEFPNCMNJSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: benzamide
• IUPAC传统名: benzamide
• 别名: 苯酰胺; 苯甲酰胺; Benzamide; Benzamide; Benzoic acid amide; Phenyl carboxamide; Benzoylamide

登记号

• CAS号: 55-21-0
• EC号: 200-227-7
• MDL号: MFCD00007968
• Beilstein号: 385876
• 默克索引号: 141060
• PubChem SID: 24849062; 24848219; 162043826; 24864807
• PubChem CID: 2331
• CHEBI ID: 28179
• CHEMBL: 267373
• Chemspider ID: 2241
• KEGG ID: C09815
• 美国药典/FDA物质标识码: 6X80438640
• 维基百科标题: Benzamide

理论计算性质

• Acid pKa: 14.561713
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 0.8238855
• LogD (pH = 7.4): 0.82388616
• Log P: 0.8238861
• 摩尔折射率: 35.1364 cm^3
• 极化性: 13.156652 Å^3
• 极化表面积: 43.09 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: 13 g/l in water
• 外观: Off-white solid; Powder
• 熔点: 125-128 °C; 125-128 °C(lit.); 125-129°C; 127 - 130 °C
• 沸点: 288°C; 288°C
• 闪点: 180 °C; 180°C(356°F); 356 °F
• 自燃点: > 500 °C
• 密度: 1.341; 1.341 g/cm^3
• pKa: 23.35 (in DMSO)

安全信息

• RTECS编号: CU8700000
• 欧盟危险性物质标志: X; 有害性(Harmful) (Xn)
• 德国WGK号: 1
• 危险公开号: 22-68; R22 R40
• 安全公开号: 36/37; S36/37/39
• TSCA收录: 是
• GHS危险品标识: GHS07; GHS08
• GHS警示词: Warning
• NFPA704:
  

  1

  1

  0
• GHS危险声明: H302-H341; H341-H302
• GHS警示性声明: P280H; P281
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves

药理学性质

• 相关基因信息: human ... PARP1(142)

产品相关信息

• 纯度: ≥98.0% (HPLC); ≥99.5%; 98%; 98+%; 99%; 99.9%
• 级别: purum; zone-refined
• 提纯方法: sublimation
• 线性分子式: C6H5CONH2

详细说明

Sigma Aldrich - 150762

Biochem/physiol Actions
抑制聚 ADP 核糖聚合酶 (PARP)。
包装
1 g in glass bottle

Sigma Aldrich - 399337

Biochem/physiol Actions
抑制聚 ADP 核糖聚合酶 (PARP)。
包装
5, 25 g in glass bottle

Sigma Aldrich - 135828

Biochem/physiol Actions
抑制聚 ADP 核糖聚合酶 (PARP)。
包装
100 g in poly bottle
5 g in glass bottle
Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. 135828.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.

Sigma Aldrich - 12070

Biochem/physiol Actions
抑制聚 ADP 核糖聚合酶 (PARP)。

参考文献

• Reduction with lithium aluminum hydride gives benzylamine. By using lithium tris(diethylamino)aluminum hydride (see Diethylamine, A11716), selective reduction to benzaldehyde is possible: Tetrahedron Lett., 32, 6903 (1991).
• An exceptionally mild method for dehydration of amides to nitriles by transamidation with acetonitrile in the presence of an aldehyde and formic acid is exemplified by the high yield conversion of benzamide to benzonitrile: J. Org. Chem., 61, 6486 (1996).