1-[4-(2-aminophenyl)piperazin-1-yl]ethan-1-one

• ChemBase ID: 14802
• Molecular Formular: C12H17N3O
• Molecular Mass: 219.28288
• Monoisotopic Mass: 219.13716218
• SMILES: N1(c2c(cccc2)N)CCN(CC1)C(=O)C
• Canonical SMILES: CC(=O)N1CCN(CC1)c1ccccc1N
• InChI: InChI=1S/C12H17N3O/c1-10(16)14-6-8-15(9-7-14)12-5-3-2-4-11(12)13/h2-5H,6-9,13H2,1H3
• InChIKey: PRAAXUFHOPUWRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(2-aminophenyl)piperazin-1-yl]ethan-1-one
• IUPAC Traditional name: 1-[4-(2-aminophenyl)piperazin-1-yl]ethanone
• Synonyms: 1-(4-(2-aminophenyl)piperazin-1-yl)ethanone; 1-[4-(2-Amino-phenyl)-piperazin-1-yl]-ethanone

Database IDs

• CAS Number: 91646-45-6
• MDL Number: MFCD03848245
• PubChem SID: 160978109
• PubChem CID: 938209

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.3089267
• LogD (pH = 7.4): 0.3261535
• Log P: 0.32637763
• Molar Refractivity: 65.5083 cm^3
• Polarizability: 24.136726 Å^3
• Polar Surface Area: 49.57 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%