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

• ChemBase ID: 47748
• Molecular Formular: C10H12ClN3O
• Molecular Mass: 225.67478
• Monoisotopic Mass: 225.0668897
• SMILES: N1(c2c(cc(cc2)N)Cl)CC(=O)NCC1
• Canonical SMILES: O=C1NCCN(C1)c1ccc(cc1Cl)N
• InChI: InChI=1S/C10H12ClN3O/c11-8-5-7(12)1-2-9(8)14-4-3-13-10(15)6-14/h1-2,5H,3-4,6,12H2,(H,13,15)
• InChIKey: SHKPSWYANLFXMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 926250-84-2
• MDL Number: MFCD09043886
• PubChem SID: 162052511
• PubChem CID: 16771585

CALCULATED PROPERTIES

• Acid pKa: 13.414899
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.4622111
• LogD (pH = 7.4): 0.57790333
• Log P: 0.5796002
• Molar Refractivity: 60.8263 cm^3
• Polarizability: 22.362007 Å^3
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 147 - 149°C
• Hydrophobicity(logP): 0.678

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%