3-oxo-3-(pyridin-2-yl)propanenitrile

• ChemBase ID: 43379
• Molecular Formular: C8H6N2O
• Molecular Mass: 146.14604
• Monoisotopic Mass: 146.04801282
• SMILES: c1cccc(n1)C(=O)CC#N
• Canonical SMILES: N#CCC(=O)c1ccccn1
• InChI: InChI=1S/C8H6N2O/c9-5-4-8(11)7-3-1-2-6-10-7/h1-3,6H,4H2
• InChIKey: POACVIKYJGGGPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-oxo-3-(pyridin-2-yl)propanenitrile
• IUPAC Traditional name: 3-oxo-3-(pyridin-2-yl)propanenitrile
• Synonyms: 3-Oxo-3-(pyridin-2-yl)propanenitrile; 3-Oxo-3-(2-pyridinyl)propanenitrile

Database IDs

• CAS Number: 54123-21-6
• MDL Number: MFCD06656806
• PubChem SID: 162048142
• PubChem CID: 11571823

CALCULATED PROPERTIES

• Acid pKa: 11.943204
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.64878714
• LogD (pH = 7.4): 0.6492303
• Log P: 0.64924854
• Molar Refractivity: 39.2553 cm^3
• Polarizability: 14.86287 Å^3
• Polar Surface Area: 53.75 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 97 - 99 °C; 97-99°C

Safety Information

• Storage Condition: Store under N2 at 4°C
• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >97%; 97+%