(8aS)-7,7-difluoro-octahydropyrrolo[1,2-a]piperazine dihydrochloride

• ChemBase ID: 272522
• Molecular Formular: C7H14Cl2F2N2
• Molecular Mass: 235.1022664
• Monoisotopic Mass: 234.05021026
• SMILES: N12[C@@H](CC(C1)(F)F)CNCC2.Cl.Cl
• Canonical SMILES: FC1(F)CN2[C@@H](C1)CNCC2.Cl.Cl
• InChI: InChI=1S/C7H12F2N2.2ClH/c8-7(9)3-6-4-10-1-2-11(6)5-7;;/h6,10H,1-5H2;2*1H/t6-;;/m0../s1
• InChIKey: QZJJVCXSBJSFOG-ILKKLZGPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8aS)-7,7-difluoro-octahydropyrrolo[1,2-a]piperazine dihydrochloride
• IUPAC Traditional name: (8aS)-7,7-difluoro-hexahydro-1H-pyrrolo[1,2-a]piperazine dihydrochloride
• Synonyms: (8aS)-7,7-difluoro-octahydropyrrolo[1,2-a]piperazine dihydrochloride

Database IDs

• MDL Number: MFCD18380707
• PubChem SID: 164328432
• PubChem CID: 50988389

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.6312833
• LogD (pH = 7.4): -1.4039733
• Log P: 0.51342905
• Molar Refractivity: 37.5645 cm^3
• Polarizability: 14.725411 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.674

Product Information

• Purity: 95%