CAS 55-21-0|benzamide|benzamide|Benzamide|苯甲酰胺|Benzoic acid amide|苯酰胺|Benzamide|Benzoylamide|Phenyl carboxamide|Phenylcarboxamide|Benzamide|Phenylcarboxyamide|Benzoic acid amide|Benzenecarbox...

基本信息

化学结构

分子式

C₇H₇NO

分子量

121.13658

精确质量

121.05276385

电荷

0

InChI

InChI=1S/C7H7NO/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H2,8,9)

InChIKey

KXDAEFPNCMNJSK-UHFFFAOYSA-N

Canonic Smiles

NC(=O)c1ccccc1

Isomeric Smiles

O=C(c1ccccc1)N

计算属性

JChem

LogD (pH = 7.4)

0.82

LogD (pH = 5.5)

0.82

Log P

0.82

可自由旋转的化学键

1

质子供体

1

质子受体

1

里宾斯基五规则

true

Acid pKa

14.56

极化表面积

43.09

极化性

12.38

摩尔折射率

35.14

LOG S

-1.55

数据来源

产品目录

学术数据

数据来源

名称和标识

IUPAC标准名

benzamide

IUPAC传统名

benzamide

别名

Benzamide苯酰胺苯甲酰胺Benzoic acid amideBenzamideBenzoylamidePhenyl carboxamidePhC(=O)NH2PhenylcarboxyamidePhenylcarboxamidePhC(O)NH2Benzoic acid amideBenzamidebenzamideBenzoylamideBenzenecarboxamide

名称和标识

数据登录号

PubChem SID

16204382624849062248648072484821926675623

PubChem CID

CAS号

Chemspider ID

EC号

CHEMBL

KEGG ID

CHEBI ID

28179CHEBI:3021CHEBI:22701CHEBI:28179CHEBI:46351

维基百科标题

美国药典/FDA物质标识码

MDL号

Beilstein号

默克索引号

MetaboLights数据库

MTBLS612MTBLS2262MTBLS2633MTBLS2224MTBLS2349MTBLS2406MTBLS4967MTBLS2878MTBLS601

专利号

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

BRENDA数据库

4.2.1.841.1.1.1843.5.1.43.5.1.193.4.21.621.14.17.31.14.12.124.3.2.33.5.5.12.3.1.2861.14.12.113.5.5.73.5.1.752.4.2.302.3.1.854.3.2.51.4.3.33.3.2.103.5.1.13

Reactom Database

R-HSA-9728748R-HSA-9728752R-HSA-9728747

BindingDB数据库

50106187

UniProt数据库

Q9LCC1Q8CU87Q9U8W7C9DQ22Q84DC4Q9LCC0C9DQ21Q9U8W8

Reaxys Registry

385876

BRENDA Ligand数据库

1408910201054839744891097

ACToR数据库

55-21-027208-38-4

PDB数据库

6snx3dkj3dkl2xg34hkv6m3i3a1i4n1n

CompTox数据库

DTXSID0021709

HMDB数据库

HMDB0004461

SABIO-RK数据库

1011115745

BKMS React数据库

1408910979102010548397448

PubMed文献链接

SureChEMBL数据库

EnzymePortal数据库

UM-BBD compID

NMRShiftDB数据库

数据登录号

化合物性质

药理学性质

human ... PARP1(142)

化合物性质

分子相关蛋白质

分子相关蛋白质

分子图谱

暂无数据

点击上传数据

描述信息

Wikipedia

Benzamide

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.

399337

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

150762

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

12070

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

ChEBI

CHEBI:28179

An aromatic amide that consists of benzene bearing a single carboxamido substituent. The parent of the class of benzamides.

描述信息

参考文献

PubChem文献

数据源提供

• 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).

• 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).

参考文献

生物活性

PubChem BioAssay

生物活性

化合物信息

ID:79063