CAS 26663-77-4|methyl 1H-1,3-benzodiazole-5-carboxylate|Methyl 1H-benzimidazole-5-carboxylate|methyl 1H-1,3-benzodiazole-5-carboxylate|Methyl benzimidazole-5-carboxylate|methyl 1H-benzo[d]imidazole-...

基本信息

化学结构

分子式

C₉H₈N₂O₂

分子量

176.17202

精确质量

176.05857751

电荷

InChI

InChI=1S/C9H8N2O2/c1-13-9(12)6-2-3-7-8(4-6)11-5-10-7/h2-5H,1H3,(H,10,11)

InChIKey

WJHHIVYNOVTVGY-UHFFFAOYSA-N

Canonic Smiles

COC(=O)c1ccc2c(c1)nc[nH]2

Isomeric Smiles

c1nc2c([nH]1)ccc(c2)C(=O)OC

计算属性

JChem

Acid pKa

11.4997015

质子受体

质子供体

LogD (pH = 5.5)

1.2192367

LogD (pH = 7.4)

1.2623631

Log P

1.2629809

摩尔折射率

46.9938

极化性

19.06477

极化表面积

54.98

可自由旋转的化学键

里宾斯基五规则

true

数据来源

名称和标识

IUPAC标准名

methyl 1H-1,3-benzodiazole-5-carboxylate methyl 1H-1,3-benzodiazole-6-carboxylate

别名

Methyl 1H-benzimidazole-5-carboxylateMethyl benzimidazole-5-carboxylatemethyl 1H-benzo[d]imidazole-5-carboxylatemethyl 1H-1,3-benzodiazole-5-carboxylate1H-Benzimidazole-5-carboxylic Acid Methyl EsterMethyl 5-Benzimidazolecarboxylate5-Benzimidazolecarboxylic Acid Methyl EsterMethyl 1H-Benzimidazole-5-carboxylate5-(Methoxycarbonyl)benzimidazole1H-Benzimidazole-6-carboxylic Acid Methyl Ester

IUPAC传统名

methyl 1H-1,3-benzodiazole-5-carboxylate methyl 3H-1,3-benzodiazole-5-carboxylate

名称和标识

数据登录号

MDL号

CAS号

PubChem SID

PubChem CID