2-(4-oxo-1,4-dihydropyridin-1-yl)acetic acid

• ChemBase ID: 30246
• Molecular Formular: C7H7NO3
• Molecular Mass: 153.13538
• Monoisotopic Mass: 153.04259309
• SMILES: n1(ccc(=O)cc1)CC(=O)O
• Canonical SMILES: OC(=O)Cn1ccc(=O)cc1
• InChI: InChI=1S/C7H7NO3/c9-6-1-3-8(4-2-6)5-7(10)11/h1-4H,5H2,(H,10,11)
• InChIKey: PWCMMIXFOFNOAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-oxo-1,4-dihydropyridin-1-yl)acetic acid
• IUPAC Traditional name: (4-oxopyridin-1-yl)acetic acid
• Synonyms: (4-Oxo-4H-pyridin-1-yl)-acetic acid; (4-oxo-1(4H)-pyridinyl)acetic acid

Database IDs

• CAS Number: 45965-36-4
• MDL Number: MFCD01646172
• PubChem SID: 160993553
• PubChem CID: 817723

CALCULATED PROPERTIES

• Acid pKa: 3.9887488
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.3861092
• LogD (pH = 7.4): -3.0310624
• Log P: 0.1347829
• Molar Refractivity: 38.9957 cm^3
• Polarizability: 14.216352 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false