(2S)-2-(2H-1,3-benzodioxol-5-yl)piperazine

• ChemBase ID: 807865
• Molecular Formular: C11H14N2O2
• Molecular Mass: 206.24106
• Monoisotopic Mass: 206.1055277
• SMILES: [C@@H]1(CNCCN1)c1cc2c(OCO2)cc1
• Canonical SMILES: C1CN[C@H](CN1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C11H14N2O2/c1-2-10-11(15-7-14-10)5-8(1)9-6-12-3-4-13-9/h1-2,5,9,12-13H,3-4,6-7H2/t9-/m1/s1
• InChIKey: IFBLQYWVJXGZPY-SECBINFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-(2H-1,3-benzodioxol-5-yl)piperazine
• IUPAC Traditional name: (2S)-2-(2H-1,3-benzodioxol-5-yl)piperazine
• Synonyms: (S)-2-BENZO[1,3]DIOXOL-5-YL-PIPERAZINE

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.3837996
• LogD (pH = 7.4): -0.86209774
• Log P: 0.67866683
• Molar Refractivity: 55.4985 cm^3
• Polarizability: 22.476223 Å^3
• Polar Surface Area: 42.52 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%