2-methoxy-5-nitropyridine-3-carboxylic acid

• ChemBase ID: 54204
• Molecular Formular: C7H6N2O5
• Molecular Mass: 198.13294
• Monoisotopic Mass: 198.0276713
• SMILES: n1cc(cc(c1OC)C(=O)O)[N+](=O)[O-]
• Canonical SMILES: COc1ncc(cc1C(=O)O)[N+](=O)[O-]
• InChI: InChI=1S/C7H6N2O5/c1-14-6-5(7(10)11)2-4(3-8-6)9(12)13/h2-3H,1H3,(H,10,11)
• InChIKey: CKKHQPBRBNOKAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-5-nitropyridine-3-carboxylic acid
• IUPAC Traditional name: 2-methoxy-5-nitropyridine-3-carboxylic acid
• Synonyms: 2-Methoxy-5-nitro-nicotinic acid

Database IDs

• MDL Number: MFCD11052413
• PubChem SID: 162058967
• PubChem CID: 20715090

CALCULATED PROPERTIES

• Acid pKa: 4.3805118
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.3596661
• LogD (pH = 7.4): -2.1130223
• Log P: 0.78992677
• Molar Refractivity: 45.2587 cm^3
• Polarizability: 16.42629 Å^3
• Polar Surface Area: 105.24 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%