6-hydroxy-2-(methylsulfanyl)pyrimidine-4-carboxylic acid

• ChemBase ID: 50672
• Molecular Formular: C6H6N2O3S
• Molecular Mass: 186.18844
• Monoisotopic Mass: 186.00991306
• SMILES: n1c(nc(cc1O)C(=O)O)SC
• Canonical SMILES: CSc1nc(O)cc(n1)C(=O)O
• InChI: InChI=1S/C6H6N2O3S/c1-12-6-7-3(5(10)11)2-4(9)8-6/h2H,1H3,(H,10,11)(H,7,8,9)
• InChIKey: DUBCMCDVRJTNQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-hydroxy-2-(methylsulfanyl)pyrimidine-4-carboxylic acid
• IUPAC Traditional name: 6-hydroxy-2-(methylsulfanyl)pyrimidine-4-carboxylic acid
• Synonyms: 6-Hydroxy-2-(methylsulfanyl)-4-pyrimidinecarboxylic acid

Database IDs

• CAS Number: 6314-14-3
• MDL Number: MFCD00023236
• PubChem SID: 162055435
• PubChem CID: 237009

CALCULATED PROPERTIES

• Molar Refractivity: 44.6058 cm^3
• Polarizability: 16.54566 Å^3
• Polar Surface Area: 83.31 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 3.6817772
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.41043028
• LogD (pH = 7.4): -1.714706
• Log P: 1.691064

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%