3-cyanopyridine-2-carboxylic acid

• ChemBase ID: 810643
• Molecular Formular: C7H4N2O2
• Molecular Mass: 148.11886
• Monoisotopic Mass: 148.02727738
• SMILES: n1c(c(ccc1)C#N)C(=O)O
• Canonical SMILES: N#Cc1cccnc1C(=O)O
• InChI: InChI=1S/C7H4N2O2/c8-4-5-2-1-3-9-6(5)7(10)11/h1-3H,(H,10,11)
• InChIKey: MQQNUUHOZRDQQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 53940-10-6

CALCULATED PROPERTIES

• Acid pKa: 3.2450564
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.6230791
• LogD (pH = 7.4): -2.7904646
• Log P: 0.6551028
• Molar Refractivity: 36.5069 cm^3
• Polarizability: 13.664551 Å^3
• Polar Surface Area: 73.98 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%