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

• ChemBase ID: 815891
• Molecular Formular: C11H14N2O2
• Molecular Mass: 206.24106
• Monoisotopic Mass: 206.1055277
• SMILES: C1CNCCN1c1cc2c(OCO2)cc1
• Canonical SMILES: N1CCN(CC1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C11H14N2O2/c1-2-10-11(15-8-14-10)7-9(1)13-5-3-12-4-6-13/h1-2,7,12H,3-6,8H2
• InChIKey: QNCWKECHSBDMPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2H-1,3-benzodioxol-5-yl)piperazine
• IUPAC Traditional name: 1-(2H-1,3-benzodioxol-5-yl)piperazine
• Synonyms: 1-(1,3-BENZODIOXOL-5-YL)PIPERAZINE

Database IDs

• CAS Number: 55827-51-5

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.8374981
• LogD (pH = 7.4): -0.32124817
• Log P: 1.1685948
• Molar Refractivity: 57.0089 cm^3
• Polarizability: 22.096563 Å^3
• Polar Surface Area: 33.73 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%