2-amino-1-(4-phenylpiperazin-1-yl)ethan-1-one

• ChemBase ID: 265126
• Molecular Formular: C12H17N3O
• Molecular Mass: 219.28288
• Monoisotopic Mass: 219.13716218
• SMILES: N1(C(=O)CN)CCN(CC1)c1ccccc1
• Canonical SMILES: NCC(=O)N1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C12H17N3O/c13-10-12(16)15-8-6-14(7-9-15)11-4-2-1-3-5-11/h1-5H,6-10,13H2
• InChIKey: ZIKLEKHJFFJJOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-1-(4-phenylpiperazin-1-yl)ethan-1-one
• IUPAC Traditional name: 2-amino-1-(4-phenylpiperazin-1-yl)ethanone
• Synonyms: 2-amino-1-(4-phenylpiperazin-1-yl)ethan-1-one

Database IDs

• MDL Number: MFCD06742064
• PubChem SID: 164321036
• PubChem CID: 4741336

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.2603629
• LogD (pH = 7.4): -0.5726761
• Log P: 0.23117375
• Molar Refractivity: 64.1676 cm^3
• Polarizability: 24.522541 Å^3
• Polar Surface Area: 49.57 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 69 - 71°C
• Hydrophobicity(logP): 0.937

Product Information

• Purity: 95%