4-(4-aminophenyl)piperazin-2-one

• ChemBase ID: 47769
• Molecular Formular: C10H13N3O
• Molecular Mass: 191.22972
• Monoisotopic Mass: 191.10586205
• SMILES: N1(CC(=O)NCC1)c1ccc(N)cc1
• Canonical SMILES: O=C1NCCN(C1)c1ccc(cc1)N
• InChI: InChI=1S/C10H13N3O/c11-8-1-3-9(4-2-8)13-6-5-12-10(14)7-13/h1-4H,5-7,11H2,(H,12,14)
• InChIKey: PZAWODZZVTUFBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-aminophenyl)piperazin-2-one
• IUPAC Traditional name: 4-(4-aminophenyl)piperazin-2-one
• Synonyms: 4-(4-Aminophenyl)-2-piperazinone; 4-(4-Aminophenyl)piperazin-2-one

Database IDs

• CAS Number: 223786-04-7
• MDL Number: MFCD09047703
• PubChem SID: 162052532
• PubChem CID: 16775276

CALCULATED PROPERTIES

• Acid pKa: 14.553378
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.48207515
• LogD (pH = 7.4): -0.034647714
• Log P: -0.024444463
• Molar Refractivity: 56.0215 cm^3
• Polarizability: 20.455452 Å^3
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 167 - 169°C
• Partition Coefficient: -0.076
• Hydrophobicity(logP): -0.317

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%