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

• ChemBase ID: 120016
• Molecular Formular: C8H14N2O2
• Molecular Mass: 170.20896
• Monoisotopic Mass: 170.1055277
• SMILES: O1C(C1)CN1CCN(C=O)CC1
• Canonical SMILES: O=CN1CCN(CC1)CC1OC1
• InChI: InChI=1S/C8H14N2O2/c11-7-10-3-1-9(2-4-10)5-8-6-12-8/h7-8H,1-6H2
• InChIKey: OTDYIHDCKPWTDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162214369
• PubChem CID: 43840150

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -2.1798203
• LogD (pH = 7.4): -1.024418
• Log P: -0.9432487
• Molar Refractivity: 44.5636 cm^3
• Polarizability: 17.466167 Å^3
• Polar Surface Area: 36.08 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true