2-chloropyridine-3,4-dicarboxylic acid

• ChemBase ID: 294262
• Molecular Formular: C7H4ClNO4
• Molecular Mass: 201.56396
• Monoisotopic Mass: 200.98288529
• SMILES: O=C(c1c(C(=O)O)ccnc1Cl)O
• Canonical SMILES: OC(=O)c1c(Cl)nccc1C(=O)O
• InChI: InChI=1S/C7H4ClNO4/c8-5-4(7(12)13)3(6(10)11)1-2-9-5/h1-2H,(H,10,11)(H,12,13)
• InChIKey: IFFHNAPSEFZPIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloropyridine-3,4-dicarboxylic acid
• IUPAC Traditional name: 2-chloropyridine-3,4-dicarboxylic acid
• Synonyms: 2-Chloropyridine-3,4-dicarboxylic acid

Database IDs

• CAS Number: 215306-02-8
• MDL Number: MFCD01318441
• PubChem SID: 180679793
• PubChem CID: 2762495

CALCULATED PROPERTIES

• Acid pKa: 3.6310363
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.5190549
• LogD (pH = 7.4): -4.732847
• Log P: 0.89496106
• Molar Refractivity: 44.2796 cm^3
• Polarizability: 16.334515 Å^3
• Polar Surface Area: 87.49 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%