2-(pyridin-2-yl)acetic acid

• ChemBase ID: 288152
• Molecular Formular: C7H7NO2
• Molecular Mass: 137.13598
• Monoisotopic Mass: 137.04767847
• SMILES: O=C(O)Cc1ncccc1
• Canonical SMILES: OC(=O)Cc1ccccn1
• InChI: InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)
• InChIKey: BPSNETAIJADFTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(pyridin-2-yl)acetic acid
• IUPAC Traditional name: pyridin-2-ylacetic acid
• Synonyms: 2-(Pyridin-2-yl)acetic acid

Database IDs

• CAS Number: 13115-43-0
• MDL Number: MFCD03412533
• PubChem SID: 180673683
• PubChem CID: 85318

CALCULATED PROPERTIES

• Acid pKa: 3.346685
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.9895137
• LogD (pH = 7.4): -2.4912267
• Log P: -0.23663536
• Molar Refractivity: 34.8367 cm^3
• Polarizability: 13.644077 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%