CAS 34418-48-9|4-methyl-2-(pyridin-2-yl)-1,3-thiazole-5-carboxylic acid|4-methyl-2-(pyridin-2-yl)-1,3-thiazole-5-carboxylic acid|2-(2-Pyridyl)-4-methylthiazole-5-carboxylic acid|2-(2-Pyridyl)-4-meth...

基本信息

化学结构

分子式

C₁₀H₈N₂O₂S

分子量

220.24772

精确质量

220.03064851

电荷

InChI

InChI=1S/C10H8N2O2S/c1-6-8(10(13)14)15-9(12-6)7-4-2-3-5-11-7/h2-5H,1H3,(H,13,14)

InChIKey

QFDHWPOPCNNAOI-UHFFFAOYSA-N

Canonic Smiles

OC(=O)c1sc(nc1C)c1ccccn1

Isomeric Smiles

s1c(nc(c1C(=O)O)C)c1ccccn1

计算属性

JChem

Acid pKa

3.0504622

质子受体

质子供体

LogD (pH = 5.5)

-0.67060876

LogD (pH = 7.4)

-1.7219949

Log P

1.7463793

摩尔折射率

65.4709

极化性

21.641775

极化表面积

63.08

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

4-methyl-2-(pyridin-2-yl)-1,3-thiazole-5-carboxylic acid

IUPAC标准名

4-methyl-2-(pyridin-2-yl)-1,3-thiazole-5-carboxylic acid

别名

2-(2-Pyridyl)-4-methylthiazole-5-carboxylic acid2-(2-Pyridyl)-4-methylthiazole-5-carboxylic acid4-甲基-2-(2-吡啶基)噻唑-5-羧酸4-methyl-2-(pyridin-2-yl)thiazole-5-carboxylic acid4-methyl-2-pyridin-2-yl-1,3-thiazole-5-carboxylic acid4-methyl-2-(2-pyridinyl)-1,3-thiazole-5-carboxylic acid4-Methyl-2-(2-pyridyl)thiazole-5-carboxylic acid4-甲基-2-(2-吡啶基)噻唑-5-甲酸

名称和标识

数据登录号

MDL号

CAS号

PubChem CID

PubChem SID

数据登录号

化合物性质