4-methyl-2-(methylsulfanyl)-6-oxo-1,6-dihydropyridine-3-carboxylic acid

• ChemBase ID: 250271
• Molecular Formular: C8H9NO3S
• Molecular Mass: 199.22696
• Monoisotopic Mass: 199.03031415
• SMILES: c1(c([nH]c(=O)cc1C)SC)C(=O)O
• Canonical SMILES: CSc1[nH]c(=O)cc(c1C(=O)O)C
• InChI: InChI=1S/C8H9NO3S/c1-4-3-5(10)9-7(13-2)6(4)8(11)12/h3H,1-2H3,(H,9,10)(H,11,12)
• InChIKey: CJGDBMKBUQJAFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-2-(methylsulfanyl)-6-oxo-1,6-dihydropyridine-3-carboxylic acid
• IUPAC Traditional name: 4-methyl-2-(methylsulfanyl)-6-oxo-1H-pyridine-3-carboxylic acid
• Synonyms: 4-methyl-2-(methylthio)-6-oxo-1,6-dihydropyridine-3-carboxylic acid

Database IDs

• MDL Number: MFCD07343837
• PubChem SID: 164306181
• PubChem CID: 7063839

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.2807328
• LogD (pH = 7.4): -2.6501102
• Log P: 0.7317822
• Molar Refractivity: 60.383 cm^3
• Polarizability: 19.12008 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 3.4783142

PROPERTIES

Physical Property

• Melting Point: 197 - 199°C
• Hydrophobicity(logP): -0.265

Product Information

• Purity: 95%