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

• ChemBase ID: 258359
• Molecular Formular: C7H8N2O2S
• Molecular Mass: 184.21562
• Monoisotopic Mass: 184.03064851
• SMILES: n1c(nc(cc1C(=O)O)C)SC
• Canonical SMILES: CSc1nc(C)cc(n1)C(=O)O
• InChI: InChI=1S/C7H8N2O2S/c1-4-3-5(6(10)11)9-7(8-4)12-2/h3H,1-2H3,(H,10,11)
• InChIKey: IKUATPPOUXOXJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11839775
• PubChem SID: 164314269
• PubChem CID: 39870544

CALCULATED PROPERTIES

• Acid pKa: 3.617356
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.47499886
• LogD (pH = 7.4): -1.8479787
• Log P: 1.5315421
• Molar Refractivity: 46.9029 cm^3
• Polarizability: 17.618395 Å^3
• Polar Surface Area: 63.08 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 152 - 154°C
• Hydrophobicity(logP): 2.022

Product Information

• Purity: 95%