2-[(3-cyano-4-methyl-6-oxo-1,6-dihydropyridin-2-yl)sulfanyl]acetic acid

• ChemBase ID: 242848
• Molecular Formular: C9H8N2O3S
• Molecular Mass: 224.23642
• Monoisotopic Mass: 224.02556313
• SMILES: c1(c([nH]c(=O)cc1C)SCC(=O)O)C#N
• Canonical SMILES: N#Cc1c(SCC(=O)O)[nH]c(=O)cc1C
• InChI: InChI=1S/C9H8N2O3S/c1-5-2-7(12)11-9(6(5)3-10)15-4-8(13)14/h2H,4H2,1H3,(H,11,12)(H,13,14)
• InChIKey: DEWBOXOLIKKUKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3-cyano-4-methyl-6-oxo-1,6-dihydropyridin-2-yl)sulfanyl]acetic acid
• IUPAC Traditional name: [(3-cyano-4-methyl-6-oxo-1H-pyridin-2-yl)sulfanyl]acetic acid
• Synonyms: [(3-cyano-4-methyl-6-oxo-1,6-dihydropyridin-2-yl)thio]acetic acid

Database IDs

• CAS Number: 134616-73-2
• MDL Number: MFCD00787876
• PubChem SID: 164298758
• PubChem CID: 911641

CALCULATED PROPERTIES

• Acid pKa: 2.3552034
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.8828046
• LogD (pH = 7.4): -3.806726
• Log P: 0.12304712
• Molar Refractivity: 65.5945 cm^3
• Polarizability: 20.847147 Å^3
• Polar Surface Area: 90.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 198 - 200°C
• Hydrophobicity(logP): -0.229

Product Information

• Purity: 95%