3-(5-cyano-2,4-dimethyl-6-oxo-1,6-dihydropyridin-3-yl)propanoic acid

• ChemBase ID: 249456
• Molecular Formular: C11H12N2O3
• Molecular Mass: 220.22458
• Monoisotopic Mass: 220.08479225
• SMILES: c1(c(c(c([nH]c1=O)C)CCC(=O)O)C)C#N
• Canonical SMILES: N#Cc1c(=O)[nH]c(c(c1C)CCC(=O)O)C
• InChI: InChI=1S/C11H12N2O3/c1-6-8(3-4-10(14)15)7(2)13-11(16)9(6)5-12/h3-4H2,1-2H3,(H,13,16)(H,14,15)
• InChIKey: AQMFLDRLLHUMCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-cyano-2,4-dimethyl-6-oxo-1,6-dihydropyridin-3-yl)propanoic acid
• IUPAC Traditional name: 3-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)propanoic acid
• Synonyms: 3-(5-cyano-2,4-dimethyl-6-oxo-1,6-dihydropyridin-3-yl)propanoic acid

Database IDs

• MDL Number: MFCD06655822
• PubChem SID: 164305366
• PubChem CID: 4962400

CALCULATED PROPERTIES

• Acid pKa: 3.0894823
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.294667
• LogD (pH = 7.4): -3.4305854
• Log P: 0.08641134
• Molar Refractivity: 58.3494 cm^3
• Polarizability: 21.410576 Å^3
• Polar Surface Area: 90.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 254 - 256°C
• Hydrophobicity(logP): 0.115

Product Information

• Purity: 95%