2-chloro-5-nitropyridine-3-carboxylic acid

• ChemBase ID: 51469
• Molecular Formular: C6H3ClN2O4
• Molecular Mass: 202.55202
• Monoisotopic Mass: 201.97813427
• SMILES: [N+](=O)(c1cc(c(nc1)Cl)C(=O)O)[O-]
• Canonical SMILES: [O-][N+](=O)c1cnc(c(c1)C(=O)O)Cl
• InChI: InChI=1S/C6H3ClN2O4/c7-5-4(6(10)11)1-3(2-8-5)9(12)13/h1-2H,(H,10,11)
• InChIKey: WOFZRBCITDVRON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-5-nitropyridine-3-carboxylic acid
• IUPAC Traditional name: 2-chloro-5-nitropyridine-3-carboxylic acid
• Synonyms: 2-chloro-5-nitropyridine-3-carboxylic acid; 2-Chloro-5-nitronicotinic acid; 2-Chloro-5-nitropyridine-3-carboxylic acid; 3-Carboxy-2-chloro-5-nitropyridine

Database IDs

• CAS Number: 42959-38-6
• MDL Number: MFCD06658402
• PubChem SID: 162056232
• PubChem CID: 12542664

CALCULATED PROPERTIES

• Acid pKa: 3.535154
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.7804909
• LogD (pH = 7.4): -2.1872237
• Log P: 1.1773623
• Molar Refractivity: 43.3439 cm^3
• Polarizability: 15.926952 Å^3
• Polar Surface Area: 93.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 139 - 140 °C; 139-140°C
• Hydrophobicity(logP): 0.735

Safety Information

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

Product Information

• Purity: >97%; 95%; 95+%