1-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazine dihydrochloride

• ChemBase ID: 23950
• Molecular Formular: C12H18Cl2N2O2
• Molecular Mass: 293.18952
• Monoisotopic Mass: 292.07453319
• SMILES: N1(c2cc3c(OCCO3)cc2)CCNCC1.Cl.Cl
• Canonical SMILES: N1CCN(CC1)c1ccc2c(c1)OCCO2.Cl.Cl
• InChI: InChI=1S/C12H16N2O2.2ClH/c1-2-11-12(16-8-7-15-11)9-10(1)14-5-3-13-4-6-14;;/h1-2,9,13H,3-8H2;2*1H
• InChIKey: YSLWQMYRGGWKHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazine dihydrochloride
• IUPAC Traditional name: 1-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazine dihydrochloride
• Synonyms: 1-(2,3-Dihydro-benzo[1,4]dioxin-6-yl)-piperazine dihydrochloride

Database IDs

• MDL Number: MFCD03540884
• PubChem SID: 160987257
• PubChem CID: 2758371

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.949257
• LogD (pH = 7.4): -0.43512318
• Log P: 1.0584939
• Molar Refractivity: 62.1994 cm^3
• Polarizability: 23.9384 Å^3
• Polar Surface Area: 33.73 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false