1-methyl-4-(oxiran-2-ylmethyl)piperazine

• ChemBase ID: 265838
• Molecular Formular: C8H16N2O
• Molecular Mass: 156.22544
• Monoisotopic Mass: 156.12626314
• SMILES: O1C(C1)CN1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)CC1OC1
• InChI: InChI=1S/C8H16N2O/c1-9-2-4-10(5-3-9)6-8-7-11-8/h8H,2-7H2,1H3
• InChIKey: HUPJJZNDTARPJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00490191
• PubChem SID: 164321748
• PubChem CID: 13364973

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -2.7690287
• LogD (pH = 7.4): -0.99437207
• Log P: -0.12144434
• Molar Refractivity: 44.7829 cm^3
• Polarizability: 17.75141 Å^3
• Polar Surface Area: 19.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.12

Product Information

• Purity: 95%