6-(3-nitrophenyl)pyridine-2-carboxylic acid

• ChemBase ID: 811519
• Molecular Formular: C12H8N2O4
• Molecular Mass: 244.20292
• Monoisotopic Mass: 244.04840675
• SMILES: OC(=O)c1cccc(n1)c1cc(ccc1)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1cccc(c1)c1cccc(n1)C(=O)O
• InChI: InChI=1S/C12H8N2O4/c15-12(16)11-6-2-5-10(13-11)8-3-1-4-9(7-8)14(17)18/h1-7H,(H,15,16)
• InChIKey: RZDPUNHNZGWZNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(3-nitrophenyl)pyridine-2-carboxylic acid
• IUPAC Traditional name: 6-(3-nitrophenyl)pyridine-2-carboxylic acid
• Synonyms: 6-(3-NITROPHENYL)PICOLINIC ACID

Database IDs

• CAS Number: 80021-34-7

CALCULATED PROPERTIES

• Acid pKa: 0.92905885
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.8782973
• LogD (pH = 7.4): -0.55030733
• Log P: 1.73782
• Molar Refractivity: 61.87 cm^3
• Polarizability: 24.586098 Å^3
• Polar Surface Area: 93.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%