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

• ChemBase ID: 47593
• Molecular Formular: C10H13N3O
• Molecular Mass: 191.22972
• Monoisotopic Mass: 191.10586205
• SMILES: N1(c2c(N)cccc2)CC(=O)NCC1
• Canonical SMILES: O=C1NCCN(C1)c1ccccc1N
• InChI: InChI=1S/C10H13N3O/c11-8-3-1-2-4-9(8)13-6-5-12-10(14)7-13/h1-4H,5-7,11H2,(H,12,14)
• InChIKey: KLAMRDOSRJKISX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09040656
• PubChem SID: 162052356
• PubChem CID: 16228719

CALCULATED PROPERTIES

• Acid pKa: 14.577038
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.038114186
• LogD (pH = 7.4): -0.024619313
• Log P: -0.024444463
• Molar Refractivity: 56.0215 cm^3
• Polarizability: 20.457054 Å^3
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.078
• Hydrophobicity(logP): -0.041

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%