3-chloropyridine-2,5-dicarboxylic acid

• ChemBase ID: 815900
• Molecular Formular: C7H4ClNO4
• Molecular Mass: 201.56396
• Monoisotopic Mass: 200.98288529
• SMILES: n1c(c(cc(c1)C(=O)O)Cl)C(=O)O
• Canonical SMILES: OC(=O)c1cnc(c(c1)Cl)C(=O)O
• InChI: InChI=1S/C7H4ClNO4/c8-4-1-3(6(10)11)2-9-5(4)7(12)13/h1-2H,(H,10,11)(H,12,13)
• InChIKey: JWQUQFHOUMTOFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloropyridine-2,5-dicarboxylic acid
• IUPAC Traditional name: 3-chloropyridine-2,5-dicarboxylic acid
• Synonyms: 3-CHLOROPYRIDINE-2,5-DICARBOXYLIC ACID

CALCULATED PROPERTIES

• Acid pKa: 3.0004053
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.0552585
• LogD (pH = 7.4): -5.67756
• Log P: 1.0606343
• Molar Refractivity: 42.8463 cm^3
• Polarizability: 16.295567 Å^3
• Polar Surface Area: 87.49 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%