CAS 85-18-7|8-chlorotheophylline|8-chloro-1,3-dimethyl-2,3,6,9-tetrahydro-1H-purine-2,6-dione|8-CHLOROTHEOPHYLLINE|8-chloro-1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione|8-Chloro-1,3-dimethyl-...

基本信息

化学结构

分子式

C₇H₇ClN₄O₂

分子量

214.60908

精确质量

214.02575316

电荷

InChI

InChI=1S/C7H7ClN4O2/c1-11-4-3(9-6(8)10-4)5(13)12(2)7(11)14/h1-2H3,(H,9,10)

InChIKey

RYIGNEOBDRVTHA-UHFFFAOYSA-N

Canonic Smiles

Clc1[nH]c2c(n1)n(C)c(=O)n(c2=O)C

Isomeric Smiles

Cn1c(=O)n(C)c2c([nH]c(Cl)n2)c1=O

计算属性

JChem

Acid pKa

8.689092

质子受体

质子供体

LogD (pH = 5.5)

0.10512741

LogD (pH = 7.4)

0.0863359

Log P

0.10537535

摩尔折射率

48.6507

极化性

18.180365

极化表面积

69.3

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

8-chlorotheophylline promethazine teoclate

IUPAC标准名

8-chloro-1,3-dimethyl-2,3,6,9-tetrahydro-1H-purine-2,6-dione 8-chloro-1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione

别名

8-CHLOROTHEOPHYLLINE8-Chloro-1,3-dimethyl-2,6(1H,3H)-purinedione8-chloro-1,3-dimethyl-1H-purine-2,6(3H,9H)-dione8-氯-1,3-二甲基-2,6(1H,3H)-嘌呤二酮8-氯茶碱8-ChlorotheophyllineNSC 61138-Chloro-1,3-dimethylxanthine1,3-Dimethyl-8-chloroxanthine8-chloro-3,9-dihydro-1,3-dimethyl-1H-Purine-2,6-dione8-Chloro-1,3-dimethyl-2,6-purinedione

名称和标识

数据登录号

EC号

CAS号

Chemspider ID

维基百科标题

PubChem CID