3-(4-chloro-3-formyl-6-methyl-2-oxo-1,2-dihydropyridin-1-yl)propanoic acid

• ChemBase ID: 121263
• Molecular Formular: C10H10ClNO4
• Molecular Mass: 243.6437
• Monoisotopic Mass: 243.02983549
• SMILES: c1(c(=O)n(c(cc1Cl)C)CCC(=O)O)C=O
• Canonical SMILES: O=Cc1c(Cl)cc(n(c1=O)CCC(=O)O)C
• InChI: InChI=1S/C10H10ClNO4/c1-6-4-8(11)7(5-13)10(16)12(6)3-2-9(14)15/h4-5H,2-3H2,1H3,(H,14,15)
• InChIKey: CZYJUSSRFVKLEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-chloro-3-formyl-6-methyl-2-oxo-1,2-dihydropyridin-1-yl)propanoic acid
• IUPAC Traditional name: 3-(4-chloro-3-formyl-6-methyl-2-oxopyridin-1-yl)propanoic acid
• Synonyms: 3-(4-chloro-3-formyl-6-methyl-2-oxopyridin-1(2H)-yl)propanoic acid

Database IDs

• PubChem SID: 162215616
• PubChem CID: 52900712

CALCULATED PROPERTIES

• Acid pKa: 4.0343966
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.3816571
• LogD (pH = 7.4): -3.0441794
• Log P: 0.09482999
• Molar Refractivity: 59.4102 cm^3
• Polarizability: 21.750664 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true