(3S,8aS)-3-benzyl-octahydropyrrolo[1,2-a]piperazine

• ChemBase ID: 298150
• Molecular Formular: C14H20N2
• Molecular Mass: 216.322
• Monoisotopic Mass: 216.16264865
• SMILES: c1ccc(cc1)C[C@H]1CN2CCC[C@H]2CN1
• Canonical SMILES: c1ccc(cc1)C[C@@H]1NC[C@H]2N(C1)CCC2
• InChI: InChI=1S/C14H20N2/c1-2-5-12(6-3-1)9-13-11-16-8-4-7-14(16)10-15-13/h1-3,5-6,13-15H,4,7-11H2/t13-,14-/m0/s1
• InChIKey: FMZYVYGAYTZOHQ-KBPBESRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,8aS)-3-benzyl-octahydropyrrolo[1,2-a]piperazine
• IUPAC Traditional name: (3S,8aS)-3-benzyl-octahydropyrrolo[1,2-a]piperazine
• Synonyms: (S,S)-3-Benzyl-1,4-diazabicyclo[4.3.0]nonane; (S,S)-3-苄基-1,4-二唑双环[4.3.0]壬烷

Database IDs

• CAS Number: 816429-58-0
• MDL Number: MFCD04972244
• PubChem SID: 180683681
• PubChem CID: 17998955

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.5827903
• LogD (pH = 7.4): -0.68250847
• Log P: 2.192707
• Molar Refractivity: 66.9925 cm^3
• Polarizability: 26.626148 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 101-103°C/1mm

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 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: 97%