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

• ChemBase ID: 15141
• Molecular Formular: C12H16N2O2
• Molecular Mass: 220.26764
• Monoisotopic Mass: 220.12117776
• SMILES: c1(N2CCNCC2)cc2c(cc1)OCCO2
• Canonical SMILES: N1CCN(CC1)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C12H16N2O2/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
• InChIKey: FBKOLJGPLNOPEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 148245-18-5
• MDL Number: MFCD03444494
• PubChem SID: 160978448
• PubChem CID: 1071338

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

Product Information

• Purity: 98%