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

• ChemBase ID: 129848
• Molecular Formular: C12H17ClN4OS
• Molecular Mass: 300.80758
• Monoisotopic Mass: 300.08115986
• SMILES: [Cl-].Cc1c(CCO)sc[n+]1Cc1cnc(C)nc1N
• Canonical SMILES: OCCc1sc[n+](c1C)Cc1cnc(nc1N)C.[Cl-]
• InChI: InChI=1S/C12H17N4OS.ClH/c1-8-11(3-4-17)18-7-16(8)6-10-5-14-9(2)15-12(10)13;/h5,7,17H,3-4,6H2,1-2H3,(H2,13,14,15);1H/q+1;/p-1
• InChIKey: MYVIATVLJGTBFV-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium chloride
• IUPAC Traditional name: thiamine chloride
• Synonyms: Aneurine; Thiamin; Thiamine

Database IDs

• CAS Number: 59-43-8
• EC Number: 200-425-3
• Beilstein Number: 3581326
• PubChem SID: 162224134
• PubChem CID: 6042
• CHEBI ID: 33283
• ATC CODE: A11DA01
• CHEMBL: 1588
• Chemspider ID: 5819
• DrugBank ID: DB00152
• Gmelin ID: 318226
• KEGG ID: C00378
• MeSH Name: Thiamine
• Unique Ingredient Identifier: X66NSO3N35
• Wikipedia Title: Thiamine

CALCULATED PROPERTIES

• Acid pKa: 15.504604
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.4096768
• LogD (pH = 7.4): -3.1032324
• Log P: -3.0974126
• Molar Refractivity: 73.3997 cm^3
• Polarizability: 26.833982 Å^3
• Polar Surface Area: 75.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true