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

• ChemBase ID: 113928
• Molecular Formular: C8H13ClN2O2
• Molecular Mass: 204.65402
• Monoisotopic Mass: 204.06655535
• SMILES: N1(C(=O)C)CCN(C(=O)CCl)CC1
• Canonical SMILES: ClCC(=O)N1CCN(CC1)C(=O)C
• InChI: InChI=1S/C8H13ClN2O2/c1-7(12)10-2-4-11(5-3-10)8(13)6-9/h2-6H2,1H3
• InChIKey: MPFZOVHTXAHCRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-acetylpiperazin-1-yl)-2-chloroethan-1-one
• IUPAC Traditional name: 1-(4-acetylpiperazin-1-yl)-2-chloroethanone
• Synonyms: 1-acetyl-4-(chloroacetyl)piperazine; 1-(4-acetylpiperazin-1-yl)-2-chloroethan-1-one

Database IDs

• CAS Number: 565165-44-8
• MDL Number: MFCD03964675
• PubChem SID: 162099327
• PubChem CID: 2050526

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.9715788
• LogD (pH = 7.4): -0.9715785
• Log P: -0.9715785
• Molar Refractivity: 49.3338 cm^3
• Polarizability: 19.095142 Å^3
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.734
• Hydrophobicity(logP): -0.619

Product Information

• Purity: 95%; 95+%