2-(pyridin-4-yl)propanenitrile

• ChemBase ID: 286144
• Molecular Formular: C8H8N2
• Molecular Mass: 132.16252
• Monoisotopic Mass: 132.06874827
• SMILES: N#CC(c1ccncc1)C
• Canonical SMILES: CC(c1ccncc1)C#N
• InChI: InChI=1S/C8H8N2/c1-7(6-9)8-2-4-10-5-3-8/h2-5,7H,1H3
• InChIKey: QXJBQWWXUDNBSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(pyridin-4-yl)propanenitrile
• IUPAC Traditional name: 2-(pyridin-4-yl)propanenitrile
• Synonyms: 2-(pyridin-4-yl)propanenitrile

Database IDs

• MDL Number: MFCD11641459
• PubChem SID: 180671675
• PubChem CID: 13537946

CALCULATED PROPERTIES

• Acid pKa: 13.615806
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.88511986
• LogD (pH = 7.4): 0.99264497
• Log P: 0.9942568
• Molar Refractivity: 38.7625 cm^3
• Polarizability: 14.79048 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.376

Product Information

• Purity: 95%