1-(oxiran-2-ylmethyl)-4-phenylpiperazine

• ChemBase ID: 265961
• Molecular Formular: C13H18N2O
• Molecular Mass: 218.29482
• Monoisotopic Mass: 218.14191321
• SMILES: O1C(C1)CN1CCN(CC1)c1ccccc1
• Canonical SMILES: O1CC1CN1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C13H18N2O/c1-2-4-12(5-3-1)15-8-6-14(7-9-15)10-13-11-16-13/h1-5,13H,6-11H2
• InChIKey: ODICSUWNOCWVPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(oxiran-2-ylmethyl)-4-phenylpiperazine
• IUPAC Traditional name: 1-(oxiran-2-ylmethyl)-4-phenylpiperazine
• Synonyms: 1-(oxiran-2-ylmethyl)-4-phenylpiperazine

Database IDs

• MDL Number: MFCD09806501
• PubChem SID: 164321871
• PubChem CID: 10443384

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.15009348
• LogD (pH = 7.4): 1.4555721
• Log P: 1.7696759
• Molar Refractivity: 65.2814 cm^3
• Polarizability: 25.12429 Å^3
• Polar Surface Area: 19.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.775

Product Information

• Purity: 95%