1-(4-acetylpiperazin-1-yl)-2-chloropropan-1-one

• ChemBase ID: 253897
• Molecular Formular: C9H15ClN2O2
• Molecular Mass: 218.6806
• Monoisotopic Mass: 218.08220541
• SMILES: N1(C(=O)C(Cl)C)CCN(C(=O)C)CC1
• Canonical SMILES: O=C(N1CCN(CC1)C(=O)C)C(Cl)C
• InChI: InChI=1S/C9H15ClN2O2/c1-7(10)9(14)12-5-3-11(4-6-12)8(2)13/h7H,3-6H2,1-2H3
• InChIKey: UFAGWFAMJOKQMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-acetylpiperazin-1-yl)-2-chloropropan-1-one
• IUPAC Traditional name: 1-(4-acetylpiperazin-1-yl)-2-chloropropan-1-one
• Synonyms: 2-chloro-1-(4-acetylpiperazin-1-yl)propan-1-one

Database IDs

• MDL Number: MFCD09931241
• PubChem SID: 164309807
• PubChem CID: 24692860

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.4028145
• LogD (pH = 7.4): -0.40281424
• Log P: -0.40281424
• Molar Refractivity: 53.8277 cm^3
• Polarizability: 20.916264 Å^3
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.09

Product Information

• Purity: 95%