2-(4-oxopiperidin-1-yl)acetonitrile

• ChemBase ID: 57605
• Molecular Formular: C7H10N2O
• Molecular Mass: 138.1671
• Monoisotopic Mass: 138.07931295
• SMILES: C1CN(CCC1=O)CC#N
• Canonical SMILES: N#CCN1CCC(=O)CC1
• InChI: InChI=1S/C7H10N2O/c8-3-6-9-4-1-7(10)2-5-9/h1-2,4-6H2
• InChIKey: YTWDXILKGPTDNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-oxopiperidin-1-yl)acetonitrile
• IUPAC Traditional name: 2-(4-oxopiperidin-1-yl)acetonitrile
• Synonyms: 2-(4-oxopiperidin-1-yl)acetonitrile; (4-Oxopiperidin-1-yl)acetonitrile; (4-oxo-1-piperidinyl)acetonitrile

Database IDs

• CAS Number: 259180-65-9
• MDL Number: MFCD06657944
• PubChem SID: 162062368
• PubChem CID: 2760921

CALCULATED PROPERTIES

• Acid pKa: 18.358805
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.2928279
• LogD (pH = 7.4): -0.2909589
• Log P: -0.29093504
• Molar Refractivity: 37.5274 cm^3
• Polarizability: 14.349289 Å^3
• Polar Surface Area: 44.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 91 - 93°C
• Hydrophobicity(logP): -0.467

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%