6-chloro-4-cyanopyridine-2-carboxylic acid

• ChemBase ID: 813666
• Molecular Formular: C7H3ClN2O2
• Molecular Mass: 182.56392
• Monoisotopic Mass: 181.98830503
• SMILES: OC(=O)c1cc(cc(n1)Cl)C#N
• Canonical SMILES: N#Cc1cc(Cl)nc(c1)C(=O)O
• InChI: InChI=1S/C7H3ClN2O2/c8-6-2-4(3-9)1-5(10-6)7(11)12/h1-2H,(H,11,12)
• InChIKey: UIPZNKQEVATHLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-4-cyanopyridine-2-carboxylic acid
• IUPAC Traditional name: 6-chloro-4-cyanopyridine-2-carboxylic acid
• Synonyms: 6-chloro-4-cyanopicolinic acid

Database IDs

• CAS Number: 1060809-92-8

CALCULATED PROPERTIES

• Acid pKa: 3.509855
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.50287384
• LogD (pH = 7.4): -1.8930943
• Log P: 1.4793247
• Molar Refractivity: 42.373 cm^3
• Polarizability: 15.683151 Å^3
• Polar Surface Area: 73.98 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%