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

• ChemBase ID: 254031
• Molecular Formular: C10H8N2O3S
• Molecular Mass: 236.24712
• Monoisotopic Mass: 236.02556313
• SMILES: n1c(c(c(nc1c1occc1)C)C(=O)O)S
• Canonical SMILES: OC(=O)c1c(C)nc(nc1S)c1ccco1
• InChI: InChI=1S/C10H8N2O3S/c1-5-7(10(13)14)9(16)12-8(11-5)6-3-2-4-15-6/h2-4H,1H3,(H,13,14)(H,11,12,16)
• InChIKey: KWHJYRNULLJIKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(furan-2-yl)-4-methyl-6-sulfanylpyrimidine-5-carboxylic acid
• IUPAC Traditional name: 2-(furan-2-yl)-4-methyl-6-sulfanylpyrimidine-5-carboxylic acid
• Synonyms: 2-(2-furyl)-4-mercapto-6-methylpyrimidine-5-carboxylic acid

Database IDs

• MDL Number: MFCD09702189
• PubChem SID: 164309941
• PubChem CID: 25323849

CALCULATED PROPERTIES

• Acid pKa: 3.4495468
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.11659865
• LogD (pH = 7.4): -1.7938532
• Log P: 1.9306749
• Molar Refractivity: 70.6953 cm^3
• Polarizability: 22.90629 Å^3
• Polar Surface Area: 76.22 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.39

Product Information

• Purity: 95%