1-(2,3-dihydro-1,4-benzodioxine-2-carbonyl)piperazine hydrochloride

• ChemBase ID: 91263
• Molecular Formular: C13H17ClN2O3
• Molecular Mass: 284.73868
• Monoisotopic Mass: 284.09277009
• SMILES: O1c2c(cccc2)OCC1C(=O)N1CCNCC1.Cl
• Canonical SMILES: O=C(C1COc2c(O1)cccc2)N1CCNCC1.Cl
• InChI: InChI=1S/C13H16N2O3.ClH/c16-13(15-7-5-14-6-8-15)12-9-17-10-3-1-2-4-11(10)18-12;/h1-4,12,14H,5-9H2;1H
• InChIKey: TUKBWYXLYINULI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,3-dihydro-1,4-benzodioxine-2-carbonyl)piperazine hydrochloride
• IUPAC Traditional name: 1-(2,3-dihydro-1,4-benzodioxine-2-carbonyl)piperazine hydrochloride
• Synonyms: N-(1,4-Benzodioxan-2-carbonyl)piperazine hydrochloride 98%; (2,3-dihydrobenzo[b][1,4]dioxin-2-yl)(piperazin-1-yl)methanone hydrochloride

Database IDs

• CAS Number: 70918-74-0
• MDL Number: MFCD00729051
• PubChem SID: 162077967
• PubChem CID: 2822434

CALCULATED PROPERTIES

• Acid pKa: 12.670541
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.993973
• LogD (pH = 7.4): -0.27994475
• Log P: 0.2807991
• Molar Refractivity: 65.2163 cm^3
• Polarizability: 25.86707 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Salt Data: HCl