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

• ChemBase ID: 47908
• Molecular Formular: C10H12BrN3O
• Molecular Mass: 270.12578
• Monoisotopic Mass: 269.01637402
• SMILES: N1(c2c(cc(cc2)Br)N)CC(=O)NCC1
• Canonical SMILES: O=C1NCCN(C1)c1ccc(cc1N)Br
• InChI: InChI=1S/C10H12BrN3O/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: MEFNAHUGDOGERK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09948334
• PubChem SID: 162052671
• PubChem CID: 24708695

CALCULATED PROPERTIES

• Acid pKa: 13.362563
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.74212736
• LogD (pH = 7.4): 0.7442802
• Log P: 0.7443082
• Molar Refractivity: 63.6443 cm^3
• Polarizability: 23.32093 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