2-[(2S)-1-benzyl-5-oxopyrrolidin-2-yl]acetonitrile

• ChemBase ID: 295108
• Molecular Formular: C13H14N2O
• Molecular Mass: 214.26306
• Monoisotopic Mass: 214.11061308
• SMILES: C(c1ccccc1)N1[C@@H](CCC1=O)CC#N
• Canonical SMILES: N#CC[C@@H]1CCC(=O)N1Cc1ccccc1
• InChI: InChI=1S/C13H14N2O/c14-9-8-12-6-7-13(16)15(12)10-11-4-2-1-3-5-11/h1-5,12H,6-8,10H2/t12-/m0/s1
• InChIKey: ALFHJBBHXKYUNR-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2S)-1-benzyl-5-oxopyrrolidin-2-yl]acetonitrile
• IUPAC Traditional name: 2-[(2S)-1-benzyl-5-oxopyrrolidin-2-yl]acetonitrile
• Synonyms: (S)-1-Benzyl-5-oxo-2-pyrrolidineacetonitrile

Database IDs

• PubChem SID: 180680639
• PubChem CID: 73994997

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.2012519
• LogD (pH = 7.4): 1.2012519
• Log P: 1.2012519
• Molar Refractivity: 61.2007 cm^3
• Polarizability: 23.535831 Å^3
• Polar Surface Area: 44.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 95-97°C

Safety Information

• European Hazard Symbols: X
• UN Number: UN3439
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 9-26-36/37-60
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H311-H332-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P361-P405-P501A

Product Information

• Purity: 95%