2-chloro-1-{4-[2-oxo-2-(pyrrolidin-1-yl)ethyl]piperazin-1-yl}ethan-1-one

• ChemBase ID: 247836
• Molecular Formular: C12H20ClN3O2
• Molecular Mass: 273.7591
• Monoisotopic Mass: 273.12440458
• SMILES: C(=O)(N1CCCC1)CN1CCN(C(=O)CCl)CC1
• Canonical SMILES: ClCC(=O)N1CCN(CC1)CC(=O)N1CCCC1
• InChI: InChI=1S/C12H20ClN3O2/c13-9-11(17)16-7-5-14(6-8-16)10-12(18)15-3-1-2-4-15/h1-10H2
• InChIKey: QRRJZHJCGNFNIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1-{4-[2-oxo-2-(pyrrolidin-1-yl)ethyl]piperazin-1-yl}ethan-1-one
• IUPAC Traditional name: 2-chloro-1-{4-[2-oxo-2-(pyrrolidin-1-yl)ethyl]piperazin-1-yl}ethanone
• Synonyms: 1-(chloroacetyl)-4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine

Database IDs

• MDL Number: MFCD06655482
• PubChem SID: 164303746
• PubChem CID: 2560626

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.87933403
• LogD (pH = 7.4): -0.6775699
• Log P: -0.6742825
• Molar Refractivity: 70.3038 cm^3
• Polarizability: 27.211071 Å^3
• Polar Surface Area: 43.86 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 213 - 214°C
• Hydrophobicity(logP): 0.351

Product Information

• Purity: 95%