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

• ChemBase ID: 254007
• Molecular Formular: C11H10N2O3S
• Molecular Mass: 250.2737
• Monoisotopic Mass: 250.04121319
• SMILES: n1c(c(c(nc1c1occc1)C)C(=O)O)SC
• Canonical SMILES: CSc1nc(nc(c1C(=O)O)C)c1ccco1
• InChI: InChI=1S/C11H10N2O3S/c1-6-8(11(14)15)10(17-2)13-9(12-6)7-4-3-5-16-7/h3-5H,1-2H3,(H,14,15)
• InChIKey: PGNDWIUHNXRXQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09403768
• PubChem SID: 164309917
• PubChem CID: 17485412

CALCULATED PROPERTIES

• Acid pKa: 3.5706215
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.5848547
• LogD (pH = 7.4): -0.8827802
• Log P: 2.51045
• Molar Refractivity: 75.4444 cm^3
• Polarizability: 24.738935 Å^3
• Polar Surface Area: 76.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.086

Product Information

• Purity: 95%