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

• ChemBase ID: 800366
• Molecular Formular: C13H11NO2
• Molecular Mass: 213.23194
• Monoisotopic Mass: 213.0789786
• SMILES: C(C(=O)O)c1cc(ccc1)c1cnccc1
• Canonical SMILES: OC(=O)Cc1cccc(c1)c1cccnc1
• InChI: InChI=1S/C13H11NO2/c15-13(16)8-10-3-1-4-11(7-10)12-5-2-6-14-9-12/h1-7,9H,8H2,(H,15,16)
• InChIKey: PYYYKVJJIGKHKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 597584-62-8

CALCULATED PROPERTIES

• Acid pKa: 4.180189
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.8416564
• LogD (pH = 7.4): -0.85706455
• Log P: 1.181416
• Molar Refractivity: 60.3449 cm^3
• Polarizability: 24.583227 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%