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

• ChemBase ID: 102783
• Molecular Formular: C12H17N5O4S
• Molecular Mass: 327.35948
• Monoisotopic Mass: 327.10012505
• SMILES: Cc1ncc(C[n+]2csc(CCO)c2C)c(N)n1.[O-][N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)[O-].OCCc1sc[n+](c1C)Cc1cnc(nc1N)C
• InChI: InChI=1S/C12H17N4OS.NO3/c1-8-11(3-4-17)18-7-16(8)6-10-5-14-9(2)15-12(10)13;2-1(3)4/h5,7,17H,3-4,6H2,1-2H3,(H2,13,14,15);/q+1;-1
• InChIKey: UIERGBJEBXXIGO-UHFFFAOYSA-N

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; nitrooxidane
• IUPAC Traditional name: thiamine nitronate
• Synonyms: Vitamin B₁ mononitrate; THIAMINE MONONITRATE; ANEURINE MONONITRATE

Database IDs

• CAS Number: 532-43-4
• EC Number: 208-537-4
• PubChem SID: 162090298
• PubChem CID: 10762

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

PROPERTIES

Physical Property

• Melting Point: 196-200

Safety Information

• Storage Condition: Room Temperature (15-30°C), Protect from light, Avoid excess heat
• RTECS: XI7400000

DETAILS

MP Biomedicals - 05213987

MP Biomedicals Rare Chemical collection

MP Biomedicals - 02103029

Crystalline