6-chloro-5-nitropyridine-2-carboxylic acid

• ChemBase ID: 239542
• Molecular Formular: C6H3ClN2O4
• Molecular Mass: 202.55202
• Monoisotopic Mass: 201.97813427
• SMILES: [N+](=O)(c1c(nc(C(=O)O)cc1)Cl)[O-]
• Canonical SMILES: OC(=O)c1ccc(c(n1)Cl)[N+](=O)[O-]
• InChI: InChI=1S/C6H3ClN2O4/c7-5-4(9(12)13)2-1-3(8-5)6(10)11/h1-2H,(H,10,11)
• InChIKey: WMPMXUCWDZXMEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-5-nitropyridine-2-carboxylic acid
• IUPAC Traditional name: 6-chloro-5-nitropyridine-2-carboxylic acid
• Synonyms: 6-chloro-5-nitropyridine-2-carboxylic acid

Database IDs

• MDL Number: MFCD01927937
• PubChem SID: 164295452
• PubChem CID: 1214439

CALCULATED PROPERTIES

• Acid pKa: 3.28875
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.63031507
• LogD (pH = 7.4): -1.865247
• Log P: 1.5632126
• Molar Refractivity: 43.9761 cm^3
• Polarizability: 15.942615 Å^3
• Polar Surface Area: 96.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.385

Product Information

• Purity: 95%