methyl 5-cyano-6-oxo-1,6-dihydropyridine-3-carboxylate

• ChemBase ID: 253576
• Molecular Formular: C8H6N2O3
• Molecular Mass: 178.14484
• Monoisotopic Mass: 178.03784206
• SMILES: c1(cc(c[nH]c1=O)C(=O)OC)C#N
• Canonical SMILES: COC(=O)c1cc(C#N)c(=O)[nH]c1
• InChI: InChI=1S/C8H6N2O3/c1-13-8(12)6-2-5(3-9)7(11)10-4-6/h2,4H,1H3,(H,10,11)
• InChIKey: LVRFNIGGWFTAGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-cyano-6-oxo-1,6-dihydropyridine-3-carboxylate
• IUPAC Traditional name: methyl 5-cyano-6-oxo-1H-pyridine-3-carboxylate
• Synonyms: methyl 5-cyano-6-oxo-1,6-dihydropyridine-3-carboxylate

Database IDs

• MDL Number: MFCD09040596
• PubChem SID: 164309486
• PubChem CID: 16227911

CALCULATED PROPERTIES

• Acid pKa: 6.8800154
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.37267518
• LogD (pH = 7.4): -0.8524704
• Log P: -0.3569982
• Molar Refractivity: 43.8672 cm^3
• Polarizability: 16.181793 Å^3
• Polar Surface Area: 79.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 264 - 266°C
• Hydrophobicity(logP): -0.59

Product Information

• Purity: 95%