6-nitropyridine-3-carboxylic acid

• ChemBase ID: 67009
• Molecular Formular: C6H4N2O4
• Molecular Mass: 168.10696
• Monoisotopic Mass: 168.01710662
• SMILES: c1(ccc(cn1)C(=O)O)[N+](=O)[O-]
• Canonical SMILES: OC(=O)c1ccc(nc1)[N+](=O)[O-]
• InChI: InChI=1S/C6H4N2O4/c9-6(10)4-1-2-5(7-3-4)8(11)12/h1-3H,(H,9,10)
• InChIKey: JHKLCZNDTUKHHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-nitropyridine-3-carboxylic acid
• IUPAC Traditional name: 6-nitropyridine-3-carboxylic acid
• Synonyms: 2-Nitropyridine-5-carboxylic acid

Database IDs

• CAS Number: 33225-73-9
• MDL Number: MFCD04114183
• PubChem SID: 162032745
• PubChem CID: 298629

CALCULATED PROPERTIES

• Acid pKa: 3.487568
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.0560255
• LogD (pH = 7.4): -2.431463
• Log P: 0.94759804
• Molar Refractivity: 37.7913 cm^3
• Polarizability: 13.863829 Å^3
• Polar Surface Area: 93.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%