2-hydroxy-4-methyl-6-(methylsulfanyl)pyrimidine-5-carboxylic acid

• ChemBase ID: 253267
• Molecular Formular: C7H8N2O3S
• Molecular Mass: 200.21502
• Monoisotopic Mass: 200.02556313
• SMILES: n1c(c(c(nc1O)C)C(=O)O)SC
• Canonical SMILES: CSc1nc(O)nc(c1C(=O)O)C
• InChI: InChI=1S/C7H8N2O3S/c1-3-4(6(10)11)5(13-2)9-7(12)8-3/h1-2H3,(H,10,11)(H,8,9,12)
• InChIKey: AVTFFGRBUWMYKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-4-methyl-6-(methylsulfanyl)pyrimidine-5-carboxylic acid
• IUPAC Traditional name: 2-hydroxy-4-methyl-6-(methylsulfanyl)pyrimidine-5-carboxylic acid
• Synonyms: 2-hydroxy-4-methyl-6-(methylthio)pyrimidine-5-carboxylic acid

Database IDs

• MDL Number: MFCD09040411
• PubChem SID: 164309177
• PubChem CID: 16227725

CALCULATED PROPERTIES

• Acid pKa: 3.6187766
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.44071198
• LogD (pH = 7.4): -1.899831
• Log P: 1.4365839
• Molar Refractivity: 49.5693 cm^3
• Polarizability: 18.279737 Å^3
• Polar Surface Area: 83.31 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.21

Product Information

• Purity: 95%