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

• ChemBase ID: 272521
• Molecular Formular: C7H15Cl2FN2
• Molecular Mass: 217.1118032
• Monoisotopic Mass: 216.05963207
• SMILES: N12[C@@H](C[C@@H](C1)F)CNCC2.Cl.Cl
• Canonical SMILES: F[C@@H]1CN2[C@@H](C1)CNCC2.Cl.Cl
• InChI: InChI=1S/C7H13FN2.2ClH/c8-6-3-7-4-9-1-2-10(7)5-6;;/h6-7,9H,1-5H2;2*1H/t6-,7-;;/m0../s1
• InChIKey: QEPKJBTUTOXIBN-JFYKYWLVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (7S,8aS)-7-fluoro-octahydropyrrolo[1,2-a]piperazine dihydrochloride
• IUPAC Traditional name: (7S,8aS)-7-fluoro-octahydropyrrolo[1,2-a]piperazine dihydrochloride
• Synonyms: (7S,8aS)-7-fluoro-octahydropyrrolo[1,2-a]piperazine dihydrochloride

Database IDs

• MDL Number: MFCD18380706
• PubChem SID: 164328431
• PubChem CID: 50988388

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.4402921
• LogD (pH = 7.4): -2.1516721
• Log P: -0.1368002
• Molar Refractivity: 37.5805 cm^3
• Polarizability: 14.91911 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 259 - 261°C
• Hydrophobicity(logP): 0.381

Product Information

• Purity: 95%