2-cyanopyridine-3-carboxylic acid

• ChemBase ID: 810642
• Molecular Formular: C7H4N2O2
• Molecular Mass: 148.11886
• Monoisotopic Mass: 148.02727738
• SMILES: n1c(c(ccc1)C(=O)O)C#N
• Canonical SMILES: N#Cc1ncccc1C(=O)O
• InChI: InChI=1S/C7H4N2O2/c8-4-6-5(7(10)11)2-1-3-9-6/h1-3H,(H,10,11)
• InChIKey: XKTPVUNCEFBYHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyanopyridine-3-carboxylic acid
• IUPAC Traditional name: 2-cyanopyridine-3-carboxylic acid
• Synonyms: 2-CYANOPYRIDINE-3-CARBOXYLIC ACID

Database IDs

• CAS Number: 73112-09-1

CALCULATED PROPERTIES

• Acid pKa: 3.5910034
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.2491783
• LogD (pH = 7.4): -2.6911416
• Log P: 0.6551028
• Molar Refractivity: 36.5069 cm^3
• Polarizability: 13.663555 Å^3
• Polar Surface Area: 73.98 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%