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

• ChemBase ID: 256347
• Molecular Formular: C7H16Cl2N2
• Molecular Mass: 199.12134
• Monoisotopic Mass: 198.06905388
• SMILES: N12[C@H](CNCC2)CCC1.Cl.Cl
• Canonical SMILES: N1CCN2[C@H](C1)CCC2.Cl.Cl
• InChI: InChI=1S/C7H14N2.2ClH/c1-2-7-6-8-3-5-9(7)4-1;;/h7-8H,1-6H2;2*1H/t7-;;/m0../s1
• InChIKey: JHDWGEOMYLXPIY-KLXURFKVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8aS)-octahydropyrrolo[1,2-a]piperazine dihydrochloride
• IUPAC Traditional name: (8aS)-octahydropyrrolo[1,2-a]piperazine dihydrochloride
• Synonyms: (8aS)-octahydropyrrolo[1,2-a]pyrazine dihydrochloride

Database IDs

• CAS Number: 634922-11-5
• MDL Number: MFCD10686861
• PubChem SID: 164312257
• PubChem CID: 43810632

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

• Hydrophobicity(logP): 0.388

Product Information

• Purity: 95%