2-[(2H-1,3-benzodioxol-5-yl)methyl]piperazine

• ChemBase ID: 808031
• Molecular Formular: C12H16N2O2
• Molecular Mass: 220.26764
• Monoisotopic Mass: 220.12117776
• SMILES: C1(CNCCN1)Cc1cc2c(OCO2)cc1
• Canonical SMILES: C1CNC(CN1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C12H16N2O2/c1-2-11-12(16-8-15-11)6-9(1)5-10-7-13-3-4-14-10/h1-2,6,10,13-14H,3-5,7-8H2
• InChIKey: HLCZRAUDFBQUNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2H-1,3-benzodioxol-5-yl)methyl]piperazine
• IUPAC Traditional name: 2-(2H-1,3-benzodioxol-5-ylmethyl)piperazine
• Synonyms: 2-BENZO[1,3]DIOXOL-5-YLMETHYL-PIPERAZINE

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.2890253
• LogD (pH = 7.4): -0.94180065
• Log P: 0.967328
• Molar Refractivity: 60.2535 cm^3
• Polarizability: 24.24325 Å^3
• Polar Surface Area: 42.52 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%