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

• ChemBase ID: 21519
• Molecular Formular: C11H13N3O2
• Molecular Mass: 219.23982
• Monoisotopic Mass: 219.10077667
• SMILES: C(=O)(N1CC(=O)NCC1)c1c(N)cccc1
• Canonical SMILES: O=C1NCCN(C1)C(=O)c1ccccc1N
• InChI: InChI=1S/C11H13N3O2/c12-9-4-2-1-3-8(9)11(16)14-6-5-13-10(15)7-14/h1-4H,5-7,12H2,(H,13,15)
• InChIKey: OHLNGCFPKOPOOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 671794-74-4
• MDL Number: MFCD05666702
• PubChem SID: 160984826
• PubChem CID: 2142908

CALCULATED PROPERTIES

• Acid pKa: 13.996872
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.18522987
• LogD (pH = 7.4): -0.18450524
• Log P: -0.1844959
• Molar Refractivity: 60.4647 cm^3
• Polarizability: 22.179842 Å^3
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false