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

• ChemBase ID: 47823
• Molecular Formular: C11H15N3O
• Molecular Mass: 205.2563
• Monoisotopic Mass: 205.12151212
• SMILES: N1(c2c(cc(cc2)N)C)CC(=O)NCC1
• Canonical SMILES: O=C1NCCN(C1)c1ccc(cc1C)N
• InChI: InChI=1S/C11H15N3O/c1-8-6-9(12)2-3-10(8)14-5-4-13-11(15)7-14/h2-3,6H,4-5,7,12H2,1H3,(H,13,15)
• InChIKey: XDLVHICOJKEAEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11106383
• PubChem SID: 162052586
• PubChem CID: 43165449

CALCULATED PROPERTIES

• Acid pKa: 14.645842
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.11538672
• LogD (pH = 7.4): 0.4724884
• Log P: 0.48897693
• Molar Refractivity: 61.0627 cm^3
• Polarizability: 22.218216 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