4-(pyridin-2-yl)benzoic acid

• ChemBase ID: 66416
• Molecular Formular: C12H9NO2
• Molecular Mass: 199.20536
• Monoisotopic Mass: 199.06332853
• SMILES: C(=O)(c1ccc(cc1)c1ccccn1)O
• Canonical SMILES: OC(=O)c1ccc(cc1)c1ccccn1
• InChI: InChI=1S/C12H9NO2/c14-12(15)10-6-4-9(5-7-10)11-3-1-2-8-13-11/h1-8H,(H,14,15)
• InChIKey: AQIPNZHMXANQRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(pyridin-2-yl)benzoic acid
• IUPAC Traditional name: 4-(pyridin-2-yl)benzoic acid
• Synonyms: 4-(2-Pyridyl)benzoic Acid; 4-(Pyridin-2-yl)benzoic Acid; 4-(2-Pyridinyl)benzoic Acid; 4-Pyridin-2-yl-benzoic acid; 4-(Pyridin-2-yl)benzoic acid

Database IDs

• CAS Number: 4385-62-0
• MDL Number: MFCD01830093
• PubChem SID: 162032154
• PubChem CID: 821692

CALCULATED PROPERTIES

• Acid pKa: 3.5796077
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.87050086
• LogD (pH = 7.4): -0.7295166
• Log P: 1.62824
• Molar Refractivity: 55.9215 cm^3
• Polarizability: 22.71559 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%

DETAILS

Toronto Research Chemicals - P992140

Reactive metabolite of Atazanavir (A790051).

REFERENCES

• Li, F. et al. Drug Metab. Disp., 39, 294 (2011)