CAS 63451-28-5|Acid Red 2|METHYL RED, ACS|2-{2-[4-(dimethylamino)phenyl]diazen-1-yl}benzoic acid hydrochloride|4-Dimethylaminoazobenzene-2'-carboxylic acid hydrochloride|2-{2-[4-(dimethylamino)pheny...

基本信息

化学结构

分子式

C₁₅H₁₆ClN₃O₂

分子量

305.75944

精确质量

305.09310445

电荷

InChI

InChI=1S/C15H15N3O2.ClH/c1-18(2)12-9-7-11(8-10-12)16-17-14-6-4-3-5-13(14)15(19)20;/h3-10H,1-2H3,(H,19,20);1H

InChIKey

ICTWKXAVJAHRMK-UHFFFAOYSA-N

Canonic Smiles

CN(c1ccc(cc1)/N=N/c1ccccc1C(=O)O)C.Cl

Isomeric Smiles

Cl.CN(C)c1ccc(cc1)/N=N/c1ccccc1C(=O)O

计算属性

JChem

Acid pKa

3.1543539

质子受体

质子供体

LogD (pH = 5.5)

2.0194206

LogD (pH = 7.4)

0.73341477

Log P

3.31109

摩尔折射率

82.0618

极化性

28.711033

极化表面积

65.26

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

别名

Acid Red 2METHYL RED, ACS4-Dimethylaminoazobenzene-2'-carboxylic acid hydrochloride4-二甲氨基偶氮苯-2′-羧酸盐酸盐Methyl Red hydrochloride甲基红盐酸盐酸性红 24-Dimethylaminoazobenzene-2′-carboxylic acid hydrochlorideMethyl Red hydrochloride, ACS甲基红盐酸盐, ACS2-[4-(Dimethylamino)phenyl]azobenzoic acid

IUPAC标准名

2-{2-[4-(dimethylamino)phenyl]diazen-1-yl}benzoic acid hydrochloride 2-[(E)-2-[4-(dimethylamino)phenyl]diazen-1-yl]benzoic acid hydrochloride

IUPAC传统名

2-{2-[4-(dimethylamino)phenyl]diazen-1-yl}benzoic acid hydrochloride methyl red hydrochloride

名称和标识

数据登录号

CAS号

63451-28-5

EC号

264-190-9

MDL号

MFCD00012614