6-chloro-4-nitropyridine-2-carboxylic acid

• ChemBase ID: 801139
• Molecular Formular: C6H3ClN2O4
• Molecular Mass: 202.55202
• Monoisotopic Mass: 201.97813427
• SMILES: n1c(cc(cc1Cl)[N+](=O)[O-])C(=O)O
• Canonical SMILES: Clc1nc(cc(c1)[N+](=O)[O-])C(=O)O
• InChI: InChI=1S/C6H3ClN2O4/c7-5-2-3(9(12)13)1-4(8-5)6(10)11/h1-2H,(H,10,11)
• InChIKey: CJCXMRQSELRSIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-4-nitropyridine-2-carboxylic acid
• IUPAC Traditional name: 6-chloro-4-nitropyridine-2-carboxylic acid
• Synonyms: 6-CHLORO-4-NITRO-2-PYRIDINECARBOXYLIC ACID

Database IDs

• CAS Number: 1060809-81-5

CALCULATED PROPERTIES

• Acid pKa: 3.3528285
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.56939805
• LogD (pH = 7.4): -1.8511511
• Log P: 1.5632126
• Molar Refractivity: 42.9719 cm^3
• Polarizability: 15.915891 Å^3
• Polar Surface Area: 93.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%