2-(4-hydroxy-6-methyl-2-oxo-1,2-dihydropyridin-1-yl)propanoic acid

• ChemBase ID: 236290
• Molecular Formular: C9H11NO4
• Molecular Mass: 197.18794
• Monoisotopic Mass: 197.06880784
• SMILES: n1(c(=O)cc(cc1C)O)C(C(=O)O)C
• Canonical SMILES: OC(=O)C(n1c(C)cc(cc1=O)O)C
• InChI: InChI=1S/C9H11NO4/c1-5-3-7(11)4-8(12)10(5)6(2)9(13)14/h3-4,6,11H,1-2H3,(H,13,14)
• InChIKey: FKYJREKCAWKWJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08758460
• PubChem SID: 164292200
• PubChem CID: 54716503

CALCULATED PROPERTIES

• Acid pKa: 3.7789195
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.6323223
• LogD (pH = 7.4): -3.190297
• Log P: 0.09034466
• Molar Refractivity: 51.2319 cm^3
• Polarizability: 18.540998 Å^3
• Polar Surface Area: 77.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 258 - 260°C
• Hydrophobicity(logP): 0.448

Product Information

• Purity: 95%