CAS 175203-39-1|methyl 4-hydroxy-2-(trifluoromethyl)thieno[3,4-b]pyridine-7-carboxylate|Methyl 4-hydroxy-6-(trifluoromethyl)thieno-[3,4-b]-pyridine-1-carboxylate|methyl 4-hydroxy-2-(trifluoromethyl)...

基本信息

化学结构

分子式

C₁₀H₆F₃NO₃S

分子量

277.2197496

精确质量

277.00204872

电荷

InChI

InChI=1S/C10H6F3NO3S/c1-17-9(16)8-7-4(3-18-8)5(15)2-6(14-7)10(11,12)13/h2-3,15H,1H3

InChIKey

DFQIXQDYVCVGCQ-UHFFFAOYSA-N

Canonic Smiles

COC(=O)c1scc2c1nc(cc2O)C(F)(F)F

Isomeric Smiles

c1c(nc2c(c1O)csc2C(=O)OC)C(F)(F)F

计算属性

JChem

Acid pKa

8.815671

质子受体

质子供体

LogD (pH = 5.5)

3.007187

LogD (pH = 7.4)

2.991381

Log P

3.0073924

摩尔折射率

56.4771

极化性

22.013279

极化表面积

59.42

可自由旋转的化学键

里宾斯基五规则

true

数据来源

产品目录

学术数据

数据来源

名称和标识

IUPAC标准名

methyl 4-hydroxy-2-(trifluoromethyl)thieno[3,4-b]pyridine-7-carboxylate

别名

Methyl 4-hydroxy-6-(trifluoromethyl)thieno-[3,4-b]-pyridine-1-carboxylatemethyl 4-hydroxy-2-(trifluoromethyl)thieno[3,4-b]pyridine-7-carboxylateMethyl 4-hydroxy-6-(trifluoromethyl)thieno[3,4-b]pyridine-1-carboxylate 97%Methyl 4-hydroxy-2-(trifluoromethyl)thieno[3,4-b]pyridine-7-carboxylate

IUPAC传统名

methyl 4-hydroxy-2-(trifluoromethyl)thieno[3,4-b]pyridine-7-carboxylate

名称和标识

数据登录号

CAS号

MDL号

PubChem CID

PubChem SID