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

• ChemBase ID: 43680
• Molecular Formular: C12H8N2O4
• Molecular Mass: 244.20292
• Monoisotopic Mass: 244.04840675
• SMILES: c1cnc(c(c1)C(=O)O)c1cc(ccc1)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1cccc(c1)c1ncccc1C(=O)O
• InChI: InChI=1S/C12H8N2O4/c15-12(16)10-5-2-6-13-11(10)8-3-1-4-9(7-8)14(17)18/h1-7H,(H,15,16)
• InChIKey: ITNITUABPMVBJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-nitrophenyl)pyridine-3-carboxylic acid
• IUPAC Traditional name: 2-(3-nitrophenyl)pyridine-3-carboxylic acid
• Synonyms: 2-(3-Nitrophenyl)nicotinic acid

Database IDs

• CAS Number: 937601-72-4
• MDL Number: MFCD08689711
• PubChem SID: 162048443
• PubChem CID: 21191179

CALCULATED PROPERTIES

• Acid pKa: 3.9910445
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.58084786
• LogD (pH = 7.4): -0.919407
• Log P: 1.9225197
• Molar Refractivity: 63.2462 cm^3
• Polarizability: 24.584463 Å^3
• Polar Surface Area: 96.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 214 - 216 °C; 214-216°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%