3-(5-nitropyridin-2-yl)benzoic acid

• ChemBase ID: 66424
• Molecular Formular: C12H8N2O4
• Molecular Mass: 244.20292
• Monoisotopic Mass: 244.04840675
• SMILES: C(=O)(c1cc(ccc1)c1ccc(cn1)[N+](=O)[O-])O
• Canonical SMILES: [O-][N+](=O)c1ccc(nc1)c1cccc(c1)C(=O)O
• InChI: InChI=1S/C12H8N2O4/c15-12(16)9-3-1-2-8(6-9)11-5-4-10(7-13-11)14(17)18/h1-7H,(H,15,16)
• InChIKey: NLHLQKGYMCYSQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-nitropyridin-2-yl)benzoic acid
• IUPAC Traditional name: 3-(5-nitropyridin-2-yl)benzoic acid
• Synonyms: 3-(5-Nitropyridin-2-yl)benzoic acid

Database IDs

• CAS Number: 864075-95-6
• MDL Number: MFCD05864815
• PubChem SID: 162032162
• PubChem CID: 45036850

CALCULATED PROPERTIES

• Acid pKa: 3.9557726
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.83421254
• LogD (pH = 7.4): -0.7976785
• Log P: 2.3862162
• Molar Refractivity: 62.242 cm^3
• Polarizability: 24.581717 Å^3
• Polar Surface Area: 93.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%