2-chloro-1-(4-cyclopropanecarbonylpiperazin-1-yl)ethan-1-one

• ChemBase ID: 260566
• Molecular Formular: C10H15ClN2O2
• Molecular Mass: 230.6913
• Monoisotopic Mass: 230.08220541
• SMILES: C(=O)(N1CCN(C(=O)CCl)CC1)C1CC1
• Canonical SMILES: ClCC(=O)N1CCN(CC1)C(=O)C1CC1
• InChI: InChI=1S/C10H15ClN2O2/c11-7-9(14)12-3-5-13(6-4-12)10(15)8-1-2-8/h8H,1-7H2
• InChIKey: MXJFVNXNBRKHFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1-(4-cyclopropanecarbonylpiperazin-1-yl)ethan-1-one
• IUPAC Traditional name: 2-chloro-1-(4-cyclopropanecarbonylpiperazin-1-yl)ethanone
• Synonyms: 2-chloro-1-(4-cyclopropanecarbonylpiperazin-1-yl)ethan-1-one

Database IDs

• MDL Number: MFCD10015802
• PubChem SID: 164316476
• PubChem CID: 28705524

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.1917827
• LogD (pH = 7.4): -0.19178225
• Log P: -0.19178225
• Molar Refractivity: 56.733 cm^3
• Polarizability: 22.03139 Å^3
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.265

Product Information

• Purity: 95%