(8aS)-octahydropyrrolo[1,2-a]piperazine

• ChemBase ID: 77685
• Molecular Formular: C7H14N2
• Molecular Mass: 126.19946
• Monoisotopic Mass: 126.11569846
• SMILES: N12CCC[C@H]1CNCC2
• Canonical SMILES: N1CCN2[C@H](C1)CCC2
• InChI: InChI=1S/C7H14N2/c1-2-7-6-8-3-5-9(7)4-1/h7-8H,1-6H2/t7-/m0/s1
• InChIKey: FTTATHOUSOIFOQ-ZETCQYMHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8aS)-octahydropyrrolo[1,2-a]piperazine
• IUPAC Traditional name: (8aS)-octahydropyrrolo[1,2-a]piperazine
• Synonyms: (8aR)-Octahydropyrrolo[1,2-a]pyrazine; (6R)-1,4-Diazabicyclo[4.3.0]nonane; (S)-1,4-DIAZABICYCLO[4.3.0]NONANE; (S)-1,4-Diazabicyclo[4.3.0]nonane; (S)-1,4-二唑双环[4.3.0]壬烷

Database IDs

• CAS Number: 93643-24-4; 96193-27-0
• MDL Number: MFCD03787926; MFCD09752820
• PubChem SID: 162042557
• PubChem CID: 781249

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.3727372
• LogD (pH = 7.4): -2.934824
• Log P: 0.11980564
• Molar Refractivity: 37.9547 cm^3
• Polarizability: 15.227027 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 65-69°C/3mm

Safety Information

• Storage Warning: Corrosive
• European Hazard Symbols: Corrosive (C)
• UN Number: UN3267
• Hazard Class: 8
• Packing Group: II
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• TSCA Listed: 否
• GHS Pictograms: GHS05
• GHS Hazard statements: H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A

Product Information

• Purity: 98%; 98+%