ethyl 5-cyano-2-oxo-6-sulfanyl-1,2-dihydropyridine-3-carboxylate

• ChemBase ID: 241815
• Molecular Formular: C9H8N2O3S
• Molecular Mass: 224.23642
• Monoisotopic Mass: 224.02556313
• SMILES: c1(c(=O)[nH]c(c(c1)C#N)S)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cc(C#N)c([nH]c1=O)S
• InChI: InChI=1S/C9H8N2O3S/c1-2-14-9(13)6-3-5(4-10)8(15)11-7(6)12/h3H,2H2,1H3,(H2,11,12,15)
• InChIKey: NXFNPNKDMUFVAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-cyano-2-oxo-6-sulfanyl-1,2-dihydropyridine-3-carboxylate
• IUPAC Traditional name: ethyl 5-cyano-2-oxo-6-sulfanyl-1H-pyridine-3-carboxylate
• Synonyms: ethyl 5-cyano-6-mercapto-2-oxo-1,2-dihydropyridine-3-carboxylate

Database IDs

• MDL Number: MFCD06368071
• PubChem SID: 164297725
• PubChem CID: 2443008

CALCULATED PROPERTIES

• Acid pKa: 6.1262574
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.5656226
• LogD (pH = 7.4): -0.6436006
• Log P: 0.64930564
• Molar Refractivity: 66.0213 cm^3
• Polarizability: 21.079659 Å^3
• Polar Surface Area: 79.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 184 - 186°C
• Hydrophobicity(logP): 0.487

Product Information

• Purity: 95%