CAS 1098-97-1|5-[({[5-hydroxy-4-(hydroxymethyl)-6-methylpyridin-3-yl]methyl}disulfanyl)methyl]-4-(hydroxymethyl)-2-methylpyridin-3-ol|pyritinol|5,5'-(disulfanediylbis(methylene))bis(4-(hydroxymethyl...

基本信息

化学结构

分子式

C₁₆H₂₀N₂O₄S₂

分子量

368.471

精确质量

368.08644913

电荷

InChI

InChI=1S/C16H20N2O4S2/c1-9-15(21)13(5-19)11(3-17-9)7-23-24-8-12-4-18-10(2)16(22)14(12)6-20/h3-4,19-22H,5-8H2,1-2H3

InChIKey

SIXLXDIJGIWWFU-UHFFFAOYSA-N

Canonic Smiles

OCc1c(CSSCc2cnc(c(c2CO)O)C)cnc(c1O)C

Isomeric Smiles

c1(c(c(ncc1CSSCc1c(c(c(nc1)C)O)CO)C)O)CO

计算属性

JChem

Acid pKa

9.136699

质子受体

质子供体

LogD (pH = 5.5)

-0.3711117

LogD (pH = 7.4)

0.40329513

Log P

0.43311873

摩尔折射率

98.7796

极化性

37.6603

极化表面积

106.7

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

5-[({[5-hydroxy-4-(hydroxymethyl)-6-methylpyridin-3-yl]methyl}disulfanyl)methyl]-4-(hydroxymethyl)-2-methylpyridin-3-ol

IUPAC传统名

pyritinol 5-[({[5-hydroxy-4-(hydroxymethyl)-6-methylpyridin-3-yl]methyl}disulfanyl)methyl]-4-(hydroxymethyl)-2-methylpyridin-3-ol

别名

5,5'-(disulfanediylbis(methylene))bis(4-(hydroxymethyl)-2-methylpyridin-3-ol)Pyrithioxin3,3'-[Dithiobis(methylene)]bis[5-hydroxy-6-methyl-4-pyridinemethanol HydrochlorideEncerebronBonifenEpocan HydrochloridePyritioxineBonol HydrochloridePyroxidine-5-disulfide Hydrochloride吡硫醇Bonifen HydrochloridePyrithioxin HydrochlorideVitamin B6 Disulfide HydrochlorideEncefabol HydrochloridePyrithioxine HydrochlorideEncebrovitBis(2-methyl-3-hydroxy-4-hydroxymethylpyridyl-5-methyl) Disulfide HydrochloridePyridoxine-5-disulfide HydrochloridePyridoxine Disulfide HydrochloridePyrithioxinDipyridoxolyldisulfide HydrochloridePyritinolCervitalin

名称和标识

数据登录号

CAS号

EC号

MDL号

PubChem SID

PubChem CID