6-chloro-5-nitropyridine-3-carboxylic acid

• ChemBase ID: 70680
• Molecular Formular: C6H3ClN2O4
• Molecular Mass: 202.55202
• Monoisotopic Mass: 201.97813427
• SMILES: C(=O)(c1cc(c(nc1)Cl)[N+](=O)[O-])O
• Canonical SMILES: [O-][N+](=O)c1cc(cnc1Cl)C(=O)O
• InChI: InChI=1S/C6H3ClN2O4/c7-5-4(9(12)13)1-3(2-8-5)6(10)11/h1-2H,(H,10,11)
• InChIKey: HCRHNMXCDNACMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-5-nitropyridine-3-carboxylic acid
• IUPAC Traditional name: 6-chloro-5-nitropyridine-3-carboxylic acid
• Synonyms: 6-chloro-5-nitropyridine-3-carboxylic acid; 6-Chloro-5-nitronicotinic acid; 2-Chloro-3-nitropyridine-5-carboxylic acid; 6-Chloro-5-nitropyridine-3-carboxylic acid; 5-Carboxy-2-chloro-3-nitropyridine; 6-Chloro-5-nitronicotinic acid 98%

Database IDs

• CAS Number: 7477-10-3
• MDL Number: MFCD09027297
• PubChem SID: 162036393
• PubChem CID: 346459

CALCULATED PROPERTIES

• Acid pKa: 3.6683123
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.652054
• LogD (pH = 7.4): -2.1406007
• Log P: 1.1773623
• Molar Refractivity: 43.3439 cm^3
• Polarizability: 15.939802 Å^3
• Polar Surface Area: 93.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 126 - 128°C; 99-102°C
• Hydrophobicity(logP): 1.185

Safety Information

• Storage Warning: Harmful/Irritant/Store at -20°C/Store under Argon; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 98%