2-chloro-5-nitropyridine-4-carboxylic acid

• ChemBase ID: 112919
• Molecular Formular: C6H3ClN2O4
• Molecular Mass: 202.55202
• Monoisotopic Mass: 201.97813427
• SMILES: c1(c(C(=O)O)cc(nc1)Cl)[N+](=O)[O-]
• Canonical SMILES: Clc1ncc(c(c1)C(=O)O)[N+](=O)[O-]
• InChI: InChI=1S/C6H3ClN2O4/c7-5-1-3(6(10)11)4(2-8-5)9(12)13/h1-2H,(H,10,11)
• InChIKey: YIKBSICAFIIUER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-5-nitropyridine-4-carboxylic acid
• IUPAC Traditional name: 2-chloro-5-nitropyridine-4-carboxylic acid
• Synonyms: 2-chloro-5-nitropyridine-4-carboxylic acid; 2-Chloro-5-nitroisonicotinic acid

Database IDs

• CAS Number: 907545-47-5
• MDL Number: MFCD14584664
• PubChem SID: 162098272
• PubChem CID: 18440622

CALCULATED PROPERTIES

• Acid pKa: 3.72891
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.5935129
• LogD (pH = 7.4): -2.1162317
• Log P: 1.1773623
• Molar Refractivity: 43.3439 cm^3
• Polarizability: 15.914141 Å^3
• Polar Surface Area: 93.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 178 - 180°C; 178 -180 dec °C
• Hydrophobicity(logP): 0.965

Product Information

• Purity: >97%; 95%; 95+%