4-(2-amino-4-chlorophenyl)piperazin-2-one

• ChemBase ID: 47642
• Molecular Formular: C10H12ClN3O
• Molecular Mass: 225.67478
• Monoisotopic Mass: 225.0668897
• SMILES: N1(c2c(cc(cc2)Cl)N)CC(=O)NCC1
• Canonical SMILES: O=C1NCCN(C1)c1ccc(cc1N)Cl
• InChI: InChI=1S/C10H12ClN3O/c11-7-1-2-9(8(12)5-7)14-4-3-13-10(15)6-14/h1-2,5H,3-4,6,12H2,(H,13,15)
• InChIKey: SXECEUOBWJQWHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-amino-4-chlorophenyl)piperazin-2-one
• IUPAC Traditional name: 4-(2-amino-4-chlorophenyl)piperazin-2-one
• Synonyms: 4-(2-Amino-4-chlorophenyl)-2-piperazinone

Database IDs

• MDL Number: MFCD09049174
• PubChem SID: 162052405
• PubChem CID: 16776727

CALCULATED PROPERTIES

• Acid pKa: 13.425501
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.57799053
• LogD (pH = 7.4): 0.57957953
• Log P: 0.5796002
• Molar Refractivity: 60.8263 cm^3
• Polarizability: 22.348087 Å^3
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false