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

• ChemBase ID: 22388
• Molecular Formular: C11H14N2O2
• Molecular Mass: 206.24106
• Monoisotopic Mass: 206.1055277
• SMILES: N1C(CNCC1)c1cc2OCOc2cc1
• Canonical SMILES: C1CNC(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
• InChIKey: IFBLQYWVJXGZPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2H-1,3-benzodioxol-5-yl)piperazine
• IUPAC Traditional name: 2-(2H-1,3-benzodioxol-5-yl)piperazine
• Synonyms: 2-Benzo[1,3]dioxol-5-yl-piperazine; 2-(3,4-Methylenedioxyphenyl)piperazine; 2-(1,3-Benzodioxol-5-yl)piperazine; 2-(1,3-Benzodioxol-5-yl)piperazine; 2-(1,3-苯并二氧-5-基)哌嗪

Database IDs

• CAS Number: 65709-24-2
• EC Number: None
• MDL Number: MFCD06245451
• PubChem SID: 160985695
• PubChem CID: 2771771

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

Physical Property

• Melting Point: 120-124°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%; 98%