2-oxo-2-(pyridin-3-yl)acetic acid

• ChemBase ID: 308896
• Molecular Formular: C7H5NO3
• Molecular Mass: 151.1195
• Monoisotopic Mass: 151.02694303
• SMILES: C(=O)(C(=O)O)c1cnccc1
• Canonical SMILES: OC(=O)C(=O)c1cccnc1
• InChI: InChI=1S/C7H5NO3/c9-6(7(10)11)5-2-1-3-8-4-5/h1-4H,(H,10,11)
• InChIKey: JVSRKIHKRQXLHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-oxo-2-(pyridin-3-yl)acetic acid
• IUPAC Traditional name: oxo(pyridin-3-yl)acetic acid
• Synonyms: 2-oxo-2-(pyridin-3-yl)acetic acid oxopyridin-3-ylacetic acid (3-Pyridyl)glyoxylic acid; oxo(3-pyridinyl)acetic acid

Database IDs

• CAS Number: 39684-37-2
• MDL Number: MFCD13248727

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.4846296
• LogD (pH = 7.4): -3.2301092
• Log P: -0.8882617
• Molar Refractivity: 36.0988 cm^3
• Polarizability: 13.760458 Å^3
• Polar Surface Area: 67.26 Å^2
• Acid pKa: 1.6524415
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%