4-chloropyridine-2,6-dicarboxylic acid

• ChemBase ID: 43613
• Molecular Formular: C7H4ClNO4
• Molecular Mass: 201.56396
• Monoisotopic Mass: 200.98288529
• SMILES: n1c(C(=O)O)cc(cc1C(=O)O)Cl
• Canonical SMILES: Clc1cc(nc(c1)C(=O)O)C(=O)O
• InChI: InChI=1S/C7H4ClNO4/c8-3-1-4(6(10)11)9-5(2-3)7(12)13/h1-2H,(H,10,11)(H,12,13)
• InChIKey: IYUMNONNHYADBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloropyridine-2,6-dicarboxylic acid
• IUPAC Traditional name: 4-chloropyridine-2,6-dicarboxylic acid
• Synonyms: 4-Chloro-2,6-pyridinedicarboxylic acid

Database IDs

• CAS Number: 4722-94-5
• MDL Number: MFCD04117894
• PubChem SID: 162048376
• PubChem CID: 304010

CALCULATED PROPERTIES

• Acid pKa: 3.1969748
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.4481285
• LogD (pH = 7.4): -5.25675
• Log P: 1.4464846
• Molar Refractivity: 42.4743 cm^3
• Polarizability: 16.274176 Å^3
• Polar Surface Area: 87.49 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 210 (Dec) °C; 210°C(dec)

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%