5-(3-nitrophenyl)pyridine-3-carboxylic acid

• ChemBase ID: 811617
• Molecular Formular: C12H8N2O4
• Molecular Mass: 244.20292
• Monoisotopic Mass: 244.04840675
• SMILES: OC(=O)c1cc(cnc1)c1cc(ccc1)[N+](=O)[O-]
• Canonical SMILES: OC(=O)c1cncc(c1)c1cccc(c1)[N+](=O)[O-]
• InChI: InChI=1S/C12H8N2O4/c15-12(16)10-4-9(6-13-7-10)8-2-1-3-11(5-8)14(17)18/h1-7H,(H,15,16)
• InChIKey: SCCBPJUNKJQITD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3-nitrophenyl)pyridine-3-carboxylic acid
• IUPAC Traditional name: 5-(3-nitrophenyl)pyridine-3-carboxylic acid
• Synonyms: 5-(3-NITROPHENYL)NICOTINIC ACID

Database IDs

• CAS Number: 898907-67-0

CALCULATED PROPERTIES

• Acid pKa: 3.9621186
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.22767568
• LogD (pH = 7.4): -1.2919177
• Log P: 1.6221431
• Molar Refractivity: 62.614 cm^3
• Polarizability: 24.57885 Å^3
• Polar Surface Area: 93.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%