CAS 55-10-7|CAS 2394-20-9|4-HYDROXY-3-METHOXYMANDELIC ACID|2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)acetic acid|Vanillylmandelic acid|DL-4-HYDROXY-3-METHOXYMANDELIC ACID|vanillylmandelic acid|α,...

基本信息

化学结构

分子式

C₉H₁₀O₅

分子量

198.1727

精确质量

198.05282342

电荷

InChI

InChI=1S/C9H10O5/c1-14-7-4-5(2-3-6(7)10)8(11)9(12)13/h2-4,8,10-11H,1H3,(H,12,13)

InChIKey

CGQCWMIAEPEHNQ-UHFFFAOYSA-N

Canonic Smiles

COc1cc(ccc1O)C(C(=O)O)O

Isomeric Smiles

COc1c(O)ccc(c1)C(O)C(=O)O

计算属性

JChem

LogD (pH = 7.4)

-3.03

LogD (pH = 5.5)

-1.92

Log P

0.43

可自由旋转的化学键

质子供体

质子受体

里宾斯基五规则

true

Acid pKa

3.11

极化表面积

86.99

极化性

18.55

摩尔折射率

47.15

LOG S

-0.87

数据来源

名称和标识

别名

4-HYDROXY-3-METHOXYMANDELIC ACIDVanillylmandelic acidDL-4-HYDROXY-3-METHOXYMANDELIC ACIDα,4-Dihydroxy-3-methoxybenzeneacetic acidVanilmandelic acidVMAVanillomandelic acid香草扁桃酸4-羟基-3-甲氧基扁桃酸Vanillylmandelic acid4-羟基-3-甲氧基苦杏仁酸3-甲氧基-4-羟基扁桃酸DL-4-羟基-3-甲氧基扁桃酸DL-4-Hydroxy-3-methoxymandelic acidα,4-Dihydroxy-3-methoxybenzeneacetic aciddl-Vanillomandelic AcidVanilinmandelic Acid(+/-)-Vanilmandelic Acid(4-Hydroxy-3-methoxyphenyl)glycolic AcidHMMAVanillylmandelic acid4-Hydroxy-3-methoxy-DL-mandelic acid4-羟基-3-甲氧基-DL-扁桃酸3-Methoxy-4-hydroxyphenylhydroxyacetic AcidVanilmandelic acid3-methoxy-4-hydroxymandelic acidVanillylmandelic acidhydroxy(4-hydroxy-3-methoxyphenyl)acetic acidvanillylmandelic acid

IUPAC标准名

2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)acetic acid

IUPAC传统名

vanillylmandelic acid 2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)acetic acid

名称和标识

数据登录号

CAS号

55-10-72394-20-9

EC号

200-224-0

CHEBI ID

20106CHEBI:20106