2-{[3-cyano-5-(ethoxycarbonyl)-6-oxo-1,6-dihydropyridin-2-yl]sulfanyl}acetic acid

• ChemBase ID: 242973
• Molecular Formular: C11H10N2O5S
• Molecular Mass: 282.2725
• Monoisotopic Mass: 282.03104243
• SMILES: c1(c(=O)[nH]c(c(c1)C#N)SCC(=O)O)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cc(C#N)c([nH]c1=O)SCC(=O)O
• InChI: InChI=1S/C11H10N2O5S/c1-2-18-11(17)7-3-6(4-12)10(13-9(7)16)19-5-8(14)15/h3H,2,5H2,1H3,(H,13,16)(H,14,15)
• InChIKey: KZOBIVWPAVICID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[3-cyano-5-(ethoxycarbonyl)-6-oxo-1,6-dihydropyridin-2-yl]sulfanyl}acetic acid
• IUPAC Traditional name: {[3-cyano-5-(ethoxycarbonyl)-6-oxo-1H-pyridin-2-yl]sulfanyl}acetic acid
• Synonyms: {[3-cyano-5-(ethoxycarbonyl)-6-oxo-1,6-dihydropyridin-2-yl]thio}acetic acid

Database IDs

• MDL Number: MFCD06373476
• PubChem SID: 164298883
• PubChem CID: 2535088

CALCULATED PROPERTIES

• Acid pKa: 2.003863
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.0896523
• LogD (pH = 7.4): -4.1207433
• Log P: 0.20296428
• Molar Refractivity: 76.9045 cm^3
• Polarizability: 25.392702 Å^3
• Polar Surface Area: 116.49 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 195 - 197°C
• Hydrophobicity(logP): -0.257

Product Information

• Purity: 95%