2-(2-oxo-1,2-dihydropyridin-1-yl)acetic acid

• ChemBase ID: 119686
• Molecular Formular: C7H7NO3
• Molecular Mass: 153.13538
• Monoisotopic Mass: 153.04259309
• SMILES: n1(c(=O)cccc1)CC(=O)O
• Canonical SMILES: OC(=O)Cn1ccccc1=O
• InChI: InChI=1S/C7H7NO3/c9-6-3-1-2-4-8(6)5-7(10)11/h1-4H,5H2,(H,10,11)
• InChIKey: VMONVJKJUDZYIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-oxo-1,2-dihydropyridin-1-yl)acetic acid
• IUPAC Traditional name: (2-oxopyridin-1-yl)acetic acid
• Synonyms: (2-oxo-1(2H)-pyridinyl)acetic acid; (2-oxopyridin-1(2H)-yl)acetic acid; 2-(2-oxopyridin-1(2H)-yl)acetic acid

Database IDs

• CAS Number: 56546-36-2
• MDL Number: MFCD05863303
• PubChem SID: 162107733
• PubChem CID: 565316

CALCULATED PROPERTIES

• Acid pKa: 3.7863126
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.9968953
• LogD (pH = 7.4): -3.5500937
• Log P: -0.28147873
• Molar Refractivity: 39.0266 cm^3
• Polarizability: 14.216352 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 220 - 222°C
• Hydrophobicity(logP): -0.223

Product Information

• Purity: 95%