CAS 614-05-1|5-[2-Hydroxyethyl]-3-[4-hydroxy-2-methyl-5-pyrimidinylmethyl]-4-methylthiazolium chloride hydrochloride|3-[(4-hydroxy-2-methylpyrimidin-5-yl)methyl]-5-(2-hydroxyethyl)-4-methyl-1,3-thia...

General Information

Structure

Molecular Formula

C₁₂H₁₇Cl₂N₃O₂S

Molecular Mass

338.25328

Exact Mass

337.04185316

Charge

InChI

InChI=1S/C12H15N3O2S.2ClH/c1-8-11(3-4-16)18-7-15(8)6-10-5-13-9(2)14-12(10)17;;/h5,7,16H,3-4,6H2,1-2H3;2*1H

InChIKey

HGYQKVVWNZFPJS-UHFFFAOYSA-N

Canonic Smiles

OCCc1sc[n+](c1C)Cc1cnc(nc1O)C.[Cl-].Cl

Isomeric Smiles

Cl.[Cl-].Cc1ncc(C[n+]2csc(CCO)c2C)c(O)n1

Calculated Properties

JChem

LogD (pH = 7.4)

-2.60

LogD (pH = 5.5)

-2.60

Log P

-2.60

Rotatable Bonds

H Donor

H Acceptors

Lipinski's Rule of Five

true

Acid pKa

9.27

Polar Surface Area

70.12

Polarizability

27.64

Molar Refractivity

70.68

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

Synonyms

5-[2-Hydroxyethyl]-3-[4-hydroxy-2-methyl-5-pyrimidinylmethyl]-4-methylthiazolium chloride hydrochlorideOXYTHIAMINE HYDROCHLORIDEOxythiamine chloride HCloxythiamine chloride hydrochlorideHydroxythiamine chloride hydrochloride

IUPAC Traditional name

3-[(4-hydroxy-2-methylpyrimidin-5-yl)methyl]-5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium chloride hydrochloride 3-[(4-hydroxy-2-methylpyrimidin-5-yl)methyl]-5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium hydrochloride chloride

IUPAC name

Names and Identifiers

Registration numbers

CAS Number

PubChem CID

PubChem SID

SureChEMBL Database

CHEBI ID