CAS 3147-14-6|calmagite|CALMAGITE|3-hydroxy-4-[2-(2-hydroxy-5-methylphenyl)diazen-1-yl]naphthalene-1-sulfonic acid|1-(1-Hydroxy-4-methyl-2-phenylazo)-2-naphthol-4-sulfonic acid|3-Hydroxy-4-(2-hydrox...

基本信息

化学结构

分子式

C₁₇H₁₄N₂O₅S

分子量

358.36846

精确质量

358.06234256

电荷

InChI

InChI=1S/C17H14N2O5S/c1-10-6-7-14(20)13(8-10)18-19-17-12-5-3-2-4-11(12)16(9-15(17)21)25(22,23)24/h2-9,20-21H,1H3,(H,22,23,24)

InChIKey

VBRNLOQCBCPPHL-UHFFFAOYSA-N

Canonic Smiles

Cc1ccc(c(c1)/N=N/c1c(O)cc(c2c1cccc2)S(=O)(=O)O)O

Isomeric Smiles

Cc1cc(/N=N/c2c3ccccc3c(cc2O)S(=O)(=O)O)c(O)cc1

计算属性

JChem

Acid pKa

-2.4549575

质子受体

质子供体

LogD (pH = 5.5)

2.067137

LogD (pH = 7.4)

1.5703545

Log P

2.4063923

摩尔折射率

96.4527

极化性

36.641953

极化表面积

119.55

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传统名

calmagite

别名

CALMAGITE1-(1-Hydroxy-4-methyl-2-phenylazo)-2-naphthol-4-sulfonic acid3-Hydroxy-4-(2-hydroxy-5-methyl-phenylazo)-1-naphthalenesulfonic acid3-Hydroxy-4-(2-hydroxy-5-methylphenylazo)naphthalene-1-sulfonic acidCalmagiteCalmagite, indicator grade钙镁试剂, 指示剂级3-Hydroxy-4-(2-hydroxy-5-methylphenylazo)-1-naphthalenesulfonic acid3-hydroxy-4-(6-hydroxy-m-tolylazo)Naphthalene-1-sulfonic acid

IUPAC标准名

3-hydroxy-4-[2-(2-hydroxy-5-methylphenyl)diazen-1-yl]naphthalene-1-sulfonic acid 3-hydroxy-4-[(E)-2-(2-hydroxy-5-methylphenyl)diazen-1-yl]naphthalene-1-sulfonic acid

名称和标识

数据登录号

EC号

CAS号

Chemspider ID

PubChem CID

维基百科标题