4-nitropyridine-2-carboxylic acid

• ChemBase ID: 293421
• Molecular Formular: C6H4N2O4
• Molecular Mass: 168.10696
• Monoisotopic Mass: 168.01710662
• SMILES: O=C(O)c1nccc([N+](=O)[O-])c1
• Canonical SMILES: [O-][N+](=O)c1ccnc(c1)C(=O)O
• InChI: InChI=1S/C6H4N2O4/c9-6(10)5-3-4(8(11)12)1-2-7-5/h1-3H,(H,9,10)
• InChIKey: USTVSOYPMQZLSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-nitropyridine-2-carboxylic acid
• IUPAC Traditional name: 4-nitropyridine-2-carboxylic acid
• Synonyms: 4-Nitropicolinic acid

Database IDs

• CAS Number: 13509-19-8
• PubChem SID: 180678952
• PubChem CID: 2762825

CALCULATED PROPERTIES

• Acid pKa: 3.4215205
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.3337566
• LogD (pH = 7.4): -2.6599426
• Log P: 0.7389908
• Molar Refractivity: 37.1058 cm^3
• Polarizability: 13.860772 Å^3
• Polar Surface Area: 93.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%