2-(pyridin-4-yl)benzoic acid

• ChemBase ID: 90858
• Molecular Formular: C12H9NO2
• Molecular Mass: 199.20536
• Monoisotopic Mass: 199.06332853
• SMILES: O=C(c1c(cccc1)c1ccncc1)O
• Canonical SMILES: OC(=O)c1ccccc1c1ccncc1
• InChI: InChI=1S/C12H9NO2/c14-12(15)11-4-2-1-3-10(11)9-5-7-13-8-6-9/h1-8H,(H,14,15)
• InChIKey: GZUBBCPCJHBRDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(pyridin-4-yl)benzoic acid
• IUPAC Traditional name: 2-(pyridin-4-yl)benzoic acid
• Synonyms: 4-(2-Carboxyphenyl)pyridine; 2-(Pyridin-4-yl)benzoic acid 97%

Database IDs

• CAS Number: 133362-99-9
• MDL Number: MFCD08056297
• PubChem SID: 162077567
• PubChem CID: 12130775

CALCULATED PROPERTIES

• Acid pKa: 3.211422
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.48201218
• LogD (pH = 7.4): -1.0727556
• Log P: 1.031255
• Molar Refractivity: 56.2935 cm^3
• Polarizability: 22.716084 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 180°C

Safety Information

• Storage Warning: Irritant/Store under Argon