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

• ChemBase ID: 24856
• Molecular Formular: C13H16N2O3
• Molecular Mass: 248.27774
• Monoisotopic Mass: 248.11609238
• SMILES: C1(C(=O)N2CCNCC2)Oc2c(OC1)cccc2
• Canonical SMILES: O=C(C1COc2c(O1)cccc2)N1CCNCC1
• InChI: InChI=1S/C13H16N2O3/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
• InChIKey: FLUPDJNTYCSBJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,3-dihydro-1,4-benzodioxine-2-carbonyl)piperazine
• IUPAC Traditional name: 1-(2,3-dihydro-1,4-benzodioxine-2-carbonyl)piperazine
• Synonyms: 1-(2,3-dihydro-1,4-benzodioxin-2-ylcarbonyl)piperazine; 1-[(2,3-Dihydro-1,4-benzodioxin-2-yl)carbonyl]-piperazine; (2,3-Dihydrobenzo[b][1,4]dioxin-2-yl)(piperazin-1-yl)methanone; 1-(1,4-Benzodioxan-2-ylcarbonyl)piperazine; 1-[(2,3-Dihydro-1,4-benzodioxin-2-yl)carbonyl]piperazine; 1-(1,4-Benzodioxan-2-ylcarbonyl)piperazine; 1-(2,3-Dihydro-1,4-benzodioxin-2-ylcarbonyl)-piperazine

Database IDs

• CAS Number: 70918-00-2
• MDL Number: MFCD01837119
• PubChem SID: 160988163
• PubChem CID: 2735449

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
• TSCA Listed: false