CAS 89641-18-9|2,4-Dimethoxypyrimidine-5-boronic acid|(2,4-dimethoxypyrimidin-5-yl)boronic acid|2,4-dimethoxypyrimidin-5-ylboronic acid|5-Borono-2,3-dimethoxypyrimidine|2,4-dimethoxy-5-Pyrimidinebor...

基本信息

化学结构

分子式

C₆H₉BN₂O₄

分子量

183.95766

精确质量

184.06553718

电荷

InChI

InChI=1S/C6H9BN2O4/c1-12-5-4(7(10)11)3-8-6(9-5)13-2/h3,10-11H,1-2H3

InChIKey

LKGKUACPLXCVOF-UHFFFAOYSA-N

Canonic Smiles

COc1nc(OC)ncc1B(O)O

Isomeric Smiles

c1(ncc(c(n1)OC)B(O)O)OC

计算属性

JChem

Acid pKa

7.8954678

质子受体

质子供体

LogD (pH = 5.5)

0.3783361

LogD (pH = 7.4)

0.26014578

Log P

0.3801

摩尔折射率

40.4537

极化性

16.911373

极化表面积

84.7

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标准名

(2,4-dimethoxypyrimidin-5-yl)boronic acid

别名

2,4-Dimethoxypyrimidine-5-boronic acid5-Borono-2,3-dimethoxypyrimidine2,4-二甲氧基嘧啶-5-硼酸2,4-dimethoxy-5-Pyrimidineboronic acid(2,4-Dimethoxypyrimidin-5-yl)boronic acid2,4-二甲氧基-5-嘧啶硼酸2,4-Dimethoxypyrimidine-5-boronic acid(2,6-Dimethoxypyrimidin-5-yl)boronic acid2,4-Dimethoxy-5-pyrimidinylboronic acid

IUPAC传统名

2,4-dimethoxypyrimidin-5-ylboronic acid

名称和标识

数据登录号

MDL号

CAS号

PubChem SID

PubChem CID