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

• ChemBase ID: 814907
• Molecular Formular: C7H3ClN2O2
• Molecular Mass: 182.56392
• Monoisotopic Mass: 181.98830503
• SMILES: OC(=O)c1cc(nc(c1)C#N)Cl
• Canonical SMILES: N#Cc1nc(Cl)cc(c1)C(=O)O
• InChI: InChI=1S/C7H3ClN2O2/c8-6-2-4(7(11)12)1-5(3-9)10-6/h1-2H,(H,11,12)
• InChIKey: DRCLMCUVOXIPAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1060812-14-7

CALCULATED PROPERTIES

• Acid pKa: 3.5553434
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.45908454
• LogD (pH = 7.4): -1.8787824
• Log P: 1.4793247
• Molar Refractivity: 42.373 cm^3
• Polarizability: 15.683359 Å^3
• Polar Surface Area: 73.98 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%