(2S)-1-(2-chloroacetyl)pyrrolidine-2-carbonitrile

• ChemBase ID: 806164
• Molecular Formular: C7H9ClN2O
• Molecular Mass: 172.61216
• Monoisotopic Mass: 172.0403406
• SMILES: N1([C@@H](CCC1)C#N)C(=O)CCl
• Canonical SMILES: N#C[C@@H]1CCCN1C(=O)CCl
• InChI: InChI=1S/C7H9ClN2O/c8-4-7(11)10-3-1-2-6(10)5-9/h6H,1-4H2/t6-/m0/s1
• InChIKey: YCWRPKBYQZOLCD-LURJTMIESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-1-(2-chloroacetyl)pyrrolidine-2-carbonitrile
• IUPAC Traditional name: (2S)-1-(2-chloroacetyl)pyrrolidine-2-carbonitrile
• Synonyms: (2S)-1-(CHLOROACETYL)-2-PYRROLIDINECARBONITRILE

Database IDs

• CAS Number: 207557-35-5

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.108093545
• LogD (pH = 7.4): 0.108093545
• Log P: 0.108093545
• Molar Refractivity: 41.3627 cm^3
• Polarizability: 15.869517 Å^3
• Polar Surface Area: 44.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%