3-[(6-amino-2-methylpyrimidin-4-yl)methyl]-5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium chloride hydrochloride

• ChemBase ID: 105847
• Molecular Formular: C12H18Cl2N4OS
• Molecular Mass: 337.26852
• Monoisotopic Mass: 336.05783758
• SMILES: Cl.[Cl-].Cc1nc(C[n+]2csc(CCO)c2C)cc(N)n1
• Canonical SMILES: OCCc1sc[n+](c1C)Cc1cc(N)nc(n1)C.Cl.[Cl-]
• InChI: InChI=1S/C12H17N4OS.2ClH/c1-8-11(3-4-17)18-7-16(8)6-10-5-12(13)15-9(2)14-10;;/h5,7,17H,3-4,6H2,1-2H3,(H2,13,14,15);2*1H/q+1;;/p-1
• InChIKey: WQRHEUJLQBIGEO-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(6-amino-2-methylpyrimidin-4-yl)methyl]-5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium chloride hydrochloride
• IUPAC Traditional name: 3-[(6-amino-2-methylpyrimidin-4-yl)methyl]-5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium chloride hydrochloride
• Synonyms: Vitamin B₁; THIAMINE HYDROCHLORIDE

Database IDs

• CAS Number: 67-03-8
• EC Number: 200-641-8
• PubChem SID: 162092970
• PubChem CID: 44134964

CALCULATED PROPERTIES

• Acid pKa: 15.503354
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.9432414
• LogD (pH = 7.4): -2.9383647
• Log P: -2.938302
• Molar Refractivity: 72.8775 cm^3
• Polarizability: 26.837347 Å^3
• Polar Surface Area: 75.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 240-260°C (dec.)

Safety Information

• Storage Condition: Room Temperature (15-30°C), Desiccate
• RTECS: XI7350000

DETAILS

MP Biomedicals - 02194749

Cell Culture Reagent
Crystalline
Hydrochloride
Used in fluorometric determination of mercury