4-(3-aminobenzoyl)piperazin-2-one

• ChemBase ID: 117770
• Molecular Formular: C11H13N3O2
• Molecular Mass: 219.23982
• Monoisotopic Mass: 219.10077667
• SMILES: N1(C(=O)c2cc(N)ccc2)CC(=O)NCC1
• Canonical SMILES: O=C1NCCN(C1)C(=O)c1cccc(c1)N
• InChI: InChI=1S/C11H13N3O2/c12-9-3-1-2-8(6-9)11(16)14-5-4-13-10(15)7-14/h1-3,6H,4-5,7,12H2,(H,13,15)
• InChIKey: ZCSSMKQLPZOTNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-aminobenzoyl)piperazin-2-one
• IUPAC Traditional name: 4-(3-aminobenzoyl)piperazin-2-one
• Synonyms: 4-(3-aminobenzoyl)piperazin-2-one

Database IDs

• MDL Number: MFCD09050717
• PubChem SID: 162102562
• PubChem CID: 16778238

CALCULATED PROPERTIES

• Acid pKa: 13.984079
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.8365368
• LogD (pH = 7.4): -0.8345218
• Log P: -0.8344959
• Molar Refractivity: 60.4647 cm^3
• Polarizability: 22.178808 Å^3
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.458

Product Information

• Purity: 95+%