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

• ChemBase ID: 13610
• Molecular Formular: C12H17N3O
• Molecular Mass: 219.28288
• Monoisotopic Mass: 219.13716218
• SMILES: c1c(ccc(c1)N1CCN(CC1)C(=O)C)N
• Canonical SMILES: CC(=O)N1CCN(CC1)c1ccc(cc1)N
• InChI: InChI=1S/C12H17N3O/c1-10(16)14-6-8-15(9-7-14)12-4-2-11(13)3-5-12/h2-5H,6-9,13H2,1H3
• InChIKey: AFVUJJNEILZYJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(4-aminophenyl)piperazin-1-yl]ethan-1-one
• IUPAC Traditional name: 1-[4-(4-aminophenyl)piperazin-1-yl]ethanone
• Synonyms: 1-(4-(4-aminophenyl)piperazin-1-yl)ethanone; 4-(4-Acetyl-1-piperazinyl)aniline; 1-Acetyl-4-(4-aminophenyl)piperazine; 1-[4-(4-Amino-phenyl)-piperazin-1-yl]-ethanone; 1-[4-(4-Aminophenyl)piperazin-1-yl]ethan-1-one; 1-Acetyl-4-(4-aminophenyl)piperazine; 4-(4-Acetylpiperazin-1-yl)aniline; 1-乙酰基-4-(4-氨基苯基)哌嗪

Database IDs

• CAS Number: 92394-00-8
• EC Number: None
• MDL Number: MFCD01365904
• PubChem SID: 160976917
• PubChem CID: 736269

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.18558317
• LogD (pH = 7.4): 0.3141284
• Log P: 0.32637763
• Molar Refractivity: 65.5083 cm^3
• Polarizability: 24.13511 Å^3
• Polar Surface Area: 49.57 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 144-148°C

Safety Information

• Storage Warning: Air Sensitive; IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%; 98%