CAS 3251-69-2|1H-imidazole-4-acetic acid hydrochloride|4-Imidazoleacetic acid hydrochloride|2-(1H-imidazol-4-yl)acetic acid hydrochloride|IMIDAZOLEACETIC ACID HYDROCHLORIDE|imidazole-4-acetic acid h...

基本信息

化学结构

分子式

C₅H₇ClN₂O₂

分子量

162.57428

精确质量

162.01960515

电荷

InChI

InChI=1S/C5H6N2O2.ClH/c8-5(9)1-4-2-6-3-7-4;/h2-3H,1H2,(H,6,7)(H,8,9);1H

InChIKey

MWHLCFYPFGFBQO-UHFFFAOYSA-N

Canonic Smiles

OC(=O)Cc1c[nH]cn1.Cl

Isomeric Smiles

c1[nH]cc(n1)CC(=O)O.Cl

计算属性

JChem

Acid pKa

3.5250373

质子受体

质子供体

LogD (pH = 5.5)

-1.425476

LogD (pH = 7.4)

-2.2428448

Log P

-1.397158

摩尔折射率

29.9484

极化性

11.428191

极化表面积

65.98

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

2-(1H-imidazol-4-yl)acetic acid hydrochloride 2-(1H-imidazol-5-yl)acetic acid hydrochloride

IUPAC传统名

1H-imidazole-4-acetic acid hydrochloride imidazole-4-acetic acid hydrochloride IMAC hydrochloride

别名

4-Imidazoleacetic acid hydrochlorideIMIDAZOLEACETIC ACID HYDROCHLORIDEIMIDAZOLE-4-ACETIC ACID HYDROCHLORIDE4-咪唑乙酸盐酸盐4-Imidazoleacetic acid hydrochloride(4-Imidazolyl)acetic acid hydrochloride(4-咪唑基)乙酸盐酸盐I4AAImidazole-4-acetic acid monohydrochloride2-(1H-Imidazol-5-yl)acetic acid hydrochloride咪唑-4-乙酸单盐酸盐

名称和标识

数据登录号

EC号

221-840-6

CAS号

3251-69-2

Beilstein号

3701591

PubChem SID

2485315816097403624880385

MDL号

MFCD00012698