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

• ChemBase ID: 43370
• Molecular Formular: C8H6N2O
• Molecular Mass: 146.14604
• Monoisotopic Mass: 146.04801282
• SMILES: c1cncc(c1)C(=O)CC#N
• Canonical SMILES: N#CCC(=O)c1cccnc1
• InChI: InChI=1S/C8H6N2O/c9-4-3-8(11)7-2-1-5-10-6-7/h1-2,5-6H,3H2
• InChIKey: MDNYQXMCDAKSIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 30510-18-0
• MDL Number: MFCD08282797
• PubChem SID: 162048133
• PubChem CID: 15731534

CALCULATED PROPERTIES

• Acid pKa: 12.507124
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.25652775
• LogD (pH = 7.4): 0.26330748
• Log P: 0.26339823
• Molar Refractivity: 39.6273 cm^3
• Polarizability: 14.857977 Å^3
• Polar Surface Area: 53.75 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 79 - 81 °C; 79-81°C

Safety Information

• Storage Condition: Store under N2 at -18°C
• Storage Warning: Irritant; IRRITANT, KEEP COLD
• TSCA Listed: false

Product Information

• Purity: >97%; 97%; 97+%