2-[2-(pyridin-3-yl)phenyl]acetic acid

• ChemBase ID: 800367
• Molecular Formular: C13H11NO2
• Molecular Mass: 213.23194
• Monoisotopic Mass: 213.0789786
• SMILES: C(C(=O)O)c1c(cccc1)c1cnccc1
• Canonical SMILES: OC(=O)Cc1ccccc1c1cccnc1
• InChI: InChI=1S/C13H11NO2/c15-13(16)8-10-4-1-2-6-12(10)11-5-3-7-14-9-11/h1-7,9H,8H2,(H,15,16)
• InChIKey: PMPVQDCSSJCWGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(pyridin-3-yl)phenyl]acetic acid
• IUPAC Traditional name: [2-(pyridin-3-yl)phenyl]acetic acid
• Synonyms: (2-Pyridin-3-yl-phenyl)-acetic acid

Database IDs

• CAS Number: 675602-63-8

CALCULATED PROPERTIES

• Acid pKa: 4.1757107
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.8482879
• LogD (pH = 7.4): -0.85290736
• Log P: 1.1897478
• Molar Refractivity: 60.3449 cm^3
• Polarizability: 24.58394 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%