3-chloro-1-(pyrrolidin-1-yl)propan-1-one

• ChemBase ID: 57292
• Molecular Formular: C7H12ClNO
• Molecular Mass: 161.62928
• Monoisotopic Mass: 161.06074169
• SMILES: C(=O)(N1CCCC1)CCCl
• Canonical SMILES: ClCCC(=O)N1CCCC1
• InChI: InChI=1S/C7H12ClNO/c8-4-3-7(10)9-5-1-2-6-9/h1-6H2
• InChIKey: OKNKNRRNPIUFFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-1-(pyrrolidin-1-yl)propan-1-one
• IUPAC Traditional name: 3-chloro-1-(pyrrolidin-1-yl)propan-1-one
• Synonyms: 1-(3-Chloropropanoyl)pyrrolidine

Database IDs

• CAS Number: 63177-38-8
• MDL Number: MFCD02973602
• PubChem SID: 162062055
• PubChem CID: 3271266

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.5972177
• LogD (pH = 7.4): 0.5972178
• Log P: 0.5972178
• Molar Refractivity: 41.2529 cm^3
• Polarizability: 15.964527 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false