6-chloropyridine-3,4-dicarboxylic acid

• ChemBase ID: 38374
• Molecular Formular: C7H4ClNO4
• Molecular Mass: 201.56396
• Monoisotopic Mass: 200.98288529
• SMILES: c1c(ncc(c1C(=O)O)C(=O)O)Cl
• Canonical SMILES: Clc1ncc(c(c1)C(=O)O)C(=O)O
• InChI: InChI=1S/C7H4ClNO4/c8-5-1-3(6(10)11)4(2-9-5)7(12)13/h1-2H,(H,10,11)(H,12,13)
• InChIKey: LVQPMCFUDXELIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloropyridine-3,4-dicarboxylic acid
• IUPAC Traditional name: 6-chloropyridine-3,4-dicarboxylic acid
• Synonyms: 6-Chloropyridine-3,4-dicarboxylic acid

Database IDs

• CAS Number: 243835-70-3
• MDL Number: MFCD03411696
• PubChem SID: 161001681
• PubChem CID: 2762493

CALCULATED PROPERTIES

• Acid pKa: 3.6826334
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.4227657
• LogD (pH = 7.4): -4.6509624
• Log P: 0.89496106
• Molar Refractivity: 44.2796 cm^3
• Polarizability: 16.3212 Å^3
• Polar Surface Area: 87.49 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%