1-(2,3-dihydro-1,4-benzodioxine-6-sulfonyl)piperazine

• ChemBase ID: 231359
• Molecular Formular: C12H16N2O4S
• Molecular Mass: 284.33144
• Monoisotopic Mass: 284.083078
• SMILES: S(=O)(=O)(N1CCNCC1)c1cc2c(OCCO2)cc1
• Canonical SMILES: O=S(=O)(c1ccc2c(c1)OCCO2)N1CCNCC1
• InChI: InChI=1S/C12H16N2O4S/c15-19(16,14-5-3-13-4-6-14)10-1-2-11-12(9-10)18-8-7-17-11/h1-2,9,13H,3-8H2
• InChIKey: DHDNZVYHASSKPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,3-dihydro-1,4-benzodioxine-6-sulfonyl)piperazine
• IUPAC Traditional name: 1-(2,3-dihydro-1,4-benzodioxine-6-sulfonyl)piperazine
• Synonyms: 1-(2,3-Dihydro-benzo[1,4]dioxine-6-sulfonyl)-piperazine

Database IDs

• CAS Number: 95591-73-4
• MDL Number: MFCD03119769
• PubChem SID: 164287269
• PubChem CID: 1529215

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.6578118
• LogD (pH = 7.4): -0.19475788
• Log P: 0.003832884
• Molar Refractivity: 69.7221 cm^3
• Polarizability: 28.137207 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 185 - 187°C
• Hydrophobicity(logP): 1.407

Product Information

• Purity: 95%