2-cyanopyridine-4-carboxylic acid

• ChemBase ID: 68124
• Molecular Formular: C7H4N2O2
• Molecular Mass: 148.11886
• Monoisotopic Mass: 148.02727738
• SMILES: C(=O)(c1ccnc(c1)C#N)O
• Canonical SMILES: N#Cc1nccc(c1)C(=O)O
• InChI: InChI=1S/C7H4N2O2/c8-4-6-3-5(7(10)11)1-2-9-6/h1-3H,(H,10,11)
• InChIKey: MPSVJNPESHZCIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyanopyridine-4-carboxylic acid
• IUPAC Traditional name: 2-cyanopyridine-4-carboxylic acid
• Synonyms: 2-Cyanoisonicotinic acid

Database IDs

• CAS Number: 161233-97-2
• MDL Number: MFCD03411729
• PubChem SID: 162033856
• PubChem CID: 2762513

CALCULATED PROPERTIES

• Acid pKa: 3.5762966
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.2631283
• LogD (pH = 7.4): -2.6960673
• Log P: 0.6551028
• Molar Refractivity: 36.5069 cm^3
• Polarizability: 13.661289 Å^3
• Polar Surface Area: 73.98 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%