CAS 57-30-7|Phenobarbital sodium salt|sodium 5-ethyl-4,6-dioxo-5-phenyl-1H-pyrimidin-2-olate|Sodium 5-ethyl-5-phenylbarbiturate|5-Ethyl-5-phenylbarbituric acid sodium salt|sodium 5-ethyl-4,6-dioxo-5...

基本信息

化学结构

分子式

C₁₂H₁₁N₂NaO₃

分子量

254.21711

精确质量

254.0667365

电荷

InChI

InChI=1S/C12H12N2O3.Na/c1-2-12(8-6-4-3-5-7-8)9(15)13-11(17)14-10(12)16;/h3-7H,2H2,1H3,(H2,13,14,15,16,17);/q;+1/p-1

InChIKey

WRLGYAWRGXKSKG-UHFFFAOYSA-M

Canonic Smiles

CCC1(C(=O)NC(=NC1=O)[O-])c1ccccc1.[Na+]

Isomeric Smiles

CCC1(C(=O)NC(=NC1=O)[O-])c1ccccc1.[Na+]

计算属性

JChem

LogD (pH = 7.4)

-1.76

LogD (pH = 5.5)

-1.74

Log P

1.77

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

0.58

极化表面积

81.59

极化性

22.20

摩尔折射率

70.62

LOG S

-2.31

数据来源

产品目录

学术数据

数据来源

名称和标识

别名

Phenobarbital sodium saltSodium 5-ethyl-5-phenylbarbiturate5-Ethyl-5-phenylbarbituric acid sodium saltLuminal sodium salt5-Ethyl-5-phenyl-2,4,6-trioxohexahydropyrimidine sodium saltSodium phenylethylmalonylureaSodium phenobarbitone5-Ethyl-5-phenylbarbituric acid sodium saltSodium phenobarbitalSodium luminalSodium phenobarbiturateSodium 5-ethyl-5-phenylbarbituratePhenyl-aethyl-barbitursaeure natriumPhenobarbital sodium saltSodium phenylethylbarbituratephenobarbital sodium

IUPAC传统名

sodium 5-ethyl-4,6-dioxo-5-phenyl-1H-pyrimidin-2-olate phenobarbital sodium

IUPAC标准名

sodium 5-ethyl-4,6-dioxo-5-phenyl-1,4,5,6-tetrahydropyrimidin-2-olate

国际非专利药品(INN)

phenobarbital sodiumphenobarbitalum natricumphenobarbital sodique

商标名

Luminal sodium

名称和标识