1-[(4-chlorophenyl)methyl]piperazin-2-one

• ChemBase ID: 277464
• Molecular Formular: C11H13ClN2O
• Molecular Mass: 224.68672
• Monoisotopic Mass: 224.07164073
• SMILES: N1(C(=O)CNCC1)Cc1ccc(Cl)cc1
• Canonical SMILES: Clc1ccc(cc1)CN1CCNCC1=O
• InChI: InChI=1S/C11H13ClN2O/c12-10-3-1-9(2-4-10)8-14-6-5-13-7-11(14)15/h1-4,13H,5-8H2
• InChIKey: NATDHIXNHFQBIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-chlorophenyl)methyl]piperazin-2-one
• IUPAC Traditional name: 1-[(4-chlorophenyl)methyl]piperazin-2-one
• Synonyms: 1-[(4-chlorophenyl)methyl]piperazin-2-one

Database IDs

• MDL Number: MFCD06803974
• PubChem SID: 164333374
• PubChem CID: 20099279

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.4721775
• LogD (pH = 7.4): 0.92180663
• Log P: 1.0825073
• Molar Refractivity: 59.842 cm^3
• Polarizability: 23.407547 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 83 - 85°C
• Hydrophobicity(logP): 2.131

Product Information

• Purity: 95%