4-(2-chloroacetyl)piperazin-2-one

• ChemBase ID: 117503
• Molecular Formular: C6H9ClN2O2
• Molecular Mass: 176.60086
• Monoisotopic Mass: 176.03525522
• SMILES: N1(C(=O)CCl)CC(=O)NCC1
• Canonical SMILES: ClCC(=O)N1CCNC(=O)C1
• InChI: InChI=1S/C6H9ClN2O2/c7-3-6(11)9-2-1-8-5(10)4-9/h1-4H2,(H,8,10)
• InChIKey: QVVYHRBAOTZFOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-chloroacetyl)piperazin-2-one
• IUPAC Traditional name: 4-(2-chloroacetyl)piperazin-2-one
• Synonyms: 4-(chloroacetyl)piperazin-2-one; 4-(2-chloroacetyl)piperazin-2-one

Database IDs

• CAS Number: 59701-84-7
• MDL Number: MFCD06797213
• PubChem SID: 162102281
• PubChem CID: 11332798

CALCULATED PROPERTIES

• Acid pKa: 13.135717
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.3224006
• LogD (pH = 7.4): -1.3224013
• Log P: -1.3224006
• Molar Refractivity: 39.847 cm^3
• Polarizability: 15.468711 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 124 - 126°C
• Partition Coefficient: -1.057
• Hydrophobicity(logP): -0.279

Product Information

• Purity: 95%; 95+%