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

• ChemBase ID: 814906
• Molecular Formular: C7H3ClN2O2
• Molecular Mass: 182.56392
• Monoisotopic Mass: 181.98830503
• SMILES: OC(=O)c1cc(cc(n1)C#N)Cl
• Canonical SMILES: N#Cc1cc(Cl)cc(n1)C(=O)O
• InChI: InChI=1S/C7H3ClN2O2/c8-4-1-5(3-9)10-6(2-4)7(11)12/h1-2H,(H,11,12)
• InChIKey: OWQNJPIUVJYAKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1060812-13-6

CALCULATED PROPERTIES

• Acid pKa: 3.5124621
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.3349975
• LogD (pH = 7.4): -1.7267239
• Log P: 1.6449978
• Molar Refractivity: 40.9397 cm^3
• Polarizability: 15.634499 Å^3
• Polar Surface Area: 73.98 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%