4-hydroxy-2-(methylsulfanyl)pyrimidine-5-carboxylic acid

• ChemBase ID: 67773
• Molecular Formular: C6H6N2O3S
• Molecular Mass: 186.18844
• Monoisotopic Mass: 186.00991306
• SMILES: c1(nc(c(cn1)C(=O)O)O)SC
• Canonical SMILES: CSc1ncc(c(n1)O)C(=O)O
• InChI: InChI=1S/C6H6N2O3S/c1-12-6-7-2-3(5(10)11)4(9)8-6/h2H,1H3,(H,10,11)(H,7,8,9)
• InChIKey: MOAJQWKFKCJUKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-2-(methylsulfanyl)pyrimidine-5-carboxylic acid
• IUPAC Traditional name: 4-hydroxy-2-(methylsulfanyl)pyrimidine-5-carboxylic acid
• Synonyms: 4-Hydroxy-2-(methylthio)pyrimidine-5-carboxylic acid; 4-hydroxy-2-(methylthio)-5-pyrimidinecarboxylic acid

Database IDs

• CAS Number: 397308-78-0
• MDL Number: MFCD09759031; MFCD20502726
• PubChem SID: 162033508
• PubChem CID: 295895

CALCULATED PROPERTIES

• Acid pKa: 3.572013
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.031580042
• LogD (pH = 7.4): -1.397832
• Log P: 1.9552138
• Molar Refractivity: 44.9778 cm^3
• Polarizability: 16.542727 Å^3
• Polar Surface Area: 83.31 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%