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

• ChemBase ID: 102166
• Molecular Formular: C12H17Cl2N3O2S
• Molecular Mass: 338.25328
• Monoisotopic Mass: 337.04185316
• SMILES: Cl.[Cl-].Cc1ncc(C[n+]2csc(CCO)c2C)c(O)n1
• Canonical SMILES: OCCc1sc[n+](c1C)Cc1cnc(nc1O)C.Cl.[Cl-]
• 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4-hydroxy-2-methylpyrimidin-5-yl)methyl]-5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium 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
• Synonyms: 5-[2-Hydroxyethyl]-3-[4-hydroxy-2-methyl-5-pyrimidinylmethyl]-4-methylthiazolium chloride hydrochloride; OXYTHIAMINE HYDROCHLORIDE

Database IDs

• CAS Number: 614-05-1
• PubChem SID: 162089547
• PubChem CID: 101796

CALCULATED PROPERTIES

• Acid pKa: 11.647969
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.5961552
• LogD (pH = 7.4): -2.5961552
• Log P: -2.5961502
• Molar Refractivity: 70.6802 cm^3
• Polarizability: 26.329336 Å^3
• Polar Surface Area: 70.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: 0°C
• RTECS: XJ7034100

DETAILS

MP Biomedicals - 02100426

Hydrochloride
Crystalline