3-oxo-3-(pyrrolidin-1-yl)propanenitrile

• ChemBase ID: 34589
• Molecular Formular: C7H10N2O
• Molecular Mass: 138.1671
• Monoisotopic Mass: 138.07931295
• SMILES: C1CCCN1C(=O)CC#N
• Canonical SMILES: N#CCC(=O)N1CCCC1
• InChI: InChI=1S/C7H10N2O/c8-4-3-7(10)9-5-1-2-6-9/h1-3,5-6H2
• InChIKey: VEUDVNNBYYRZBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-oxo-3-(pyrrolidin-1-yl)propanenitrile
• IUPAC Traditional name: 3-oxo-3-(pyrrolidin-1-yl)propanenitrile
• Synonyms: 3-Oxo-3-(1-pyrrolidinyl)propanenitrile; 1-(Cyanoacetyl)pyrrolidine; 3-oxo-3-(pyrrolidin-1-yl)propanenitrile; 3-Oxo-3-pyrrolidin-1-ylpropanenitrile; 1-(氰基乙酰基)吡咯烷

Database IDs

• CAS Number: 14227-95-3
• EC Number: 238-096-3
• MDL Number: MFCD00020838
• Beilstein Number: 637151
• PubChem SID: 160997896
• PubChem CID: 84272

CALCULATED PROPERTIES

• Acid pKa: 8.441913
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.2274571
• LogD (pH = 7.4): -0.26466882
• Log P: -0.22696142
• Molar Refractivity: 37.1237 cm^3
• Polarizability: 13.973085 Å^3
• Polar Surface Area: 44.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 71 - 73 °C; 71-73°C; 71-74°C; 72 - 74°C
• Hydrophobicity(logP): -0.637

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: X
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: >95%; 95%; 98+%