1-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazine

• ChemBase ID: 127239
• Molecular Formular: C12H16N2O2
• Molecular Mass: 220.26764
• Monoisotopic Mass: 220.12117776
• SMILES: C1CN(CCN1)c1c2c(ccc1)OCCO2
• Canonical SMILES: N1CCN(CC1)c1cccc2c1OCCO2
• InChI: InChI=1S/C12H16N2O2/c1-2-10(14-6-4-13-5-7-14)12-11(3-1)15-8-9-16-12/h1-3,13H,4-9H2
• InChIKey: WVLHGCRWEHCIOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazine
• IUPAC Traditional name: eltoprazine
• Synonyms: Eltoprazine

Database IDs

• CAS Number: 98224-03-4
• PubChem SID: 162221560
• PubChem CID: 65853
• CHEMBL: 282614
• Chemspider ID: 59265
• Unique Ingredient Identifier: 510M006KO6
• Wikipedia Title: Eltoprazine

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.9238118
• LogD (pH = 7.4): -0.37932405
• Log P: 1.0584939
• Molar Refractivity: 62.1994 cm^3
• Polarizability: 23.940533 Å^3
• Polar Surface Area: 33.73 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true