CAS 4506-71-2|ethyl 2-amino-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylate|ethyl 2-amino-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate|ethyl 2-amino-4,5,6,7-tetrahydro-1-benzothiophene-3-carb...

基本信息

化学结构

分子式

C₁₁H₁₅NO₂S

分子量

225.3073

精确质量

225.08234973

电荷

InChI

InChI=1S/C11H15NO2S/c1-2-14-11(13)9-7-5-3-4-6-8(7)15-10(9)12/h2-6,12H2,1H3

InChIKey

CDYVTVLXEWMCHU-UHFFFAOYSA-N

Canonic Smiles

CCOC(=O)c1c(N)sc2c1CCCC2

Isomeric Smiles

c1(c(sc2c1CCCC2)N)C(=O)OCC

计算属性

JChem

Acid pKa

18.617384

质子受体

质子供体

LogD (pH = 5.5)

3.6857364

LogD (pH = 7.4)

3.6857364

Log P

3.6857364

摩尔折射率

61.2183

极化性

22.899784

极化表面积

52.32

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

ethyl 2-amino-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

别名

ethyl 2-amino-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylateEthyl 2-amino-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate2-Amino-4,5,6,7-tetrahydro-benzo[b]thiophene-3-carboxylic acid ethyl esterEthyl 2-amino-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylate2-氨基-4,5,6,7-四氢苯并[b]噻酚-3-羧酸乙酯

IUPAC传统名

ethyl 2-amino-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

名称和标识

数据登录号

MDL号

CAS号

PubChem CID

PubChem SID