4-oxo-4-(pyridin-3-yl)butanenitrile

• ChemBase ID: 251860
• Molecular Formular: C9H8N2O
• Molecular Mass: 160.17262
• Monoisotopic Mass: 160.06366289
• SMILES: N#CCCC(=O)c1cnccc1
• Canonical SMILES: N#CCCC(=O)c1cccnc1
• InChI: InChI=1S/C9H8N2O/c10-5-1-4-9(12)8-3-2-6-11-7-8/h2-3,6-7H,1,4H2
• InChIKey: RKXWIKVGGKZDJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-oxo-4-(pyridin-3-yl)butanenitrile
• IUPAC Traditional name: 4-oxo-4-(pyridin-3-yl)butanenitrile
• Synonyms: 4-oxo-4-pyridin-3-ylbutanenitrile

Database IDs

• CAS Number: 36740-10-0
• MDL Number: MFCD07841703
• PubChem SID: 164307770
• PubChem CID: 302563

CALCULATED PROPERTIES

• Acid pKa: 13.96118
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.18825495
• LogD (pH = 7.4): 0.19593342
• Log P: 0.19603252
• Molar Refractivity: 44.1765 cm^3
• Polarizability: 16.69509 Å^3
• Polar Surface Area: 53.75 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 71 - 73°C
• Hydrophobicity(logP): 0.0060

Product Information

• Purity: 95%