(3S)-1-azabicyclo[2.2.2]octan-3-amine

• ChemBase ID: 160474
• Molecular Formular: C7H14N2
• Molecular Mass: 126.19946
• Monoisotopic Mass: 126.11569846
• SMILES: C1CC2[C@@H](CN1CC2)N
• Canonical SMILES: N[C@@H]1CN2CCC1CC2
• InChI: InChI=1S/C7H14N2/c8-7-5-9-3-1-6(7)2-4-9/h6-7H,1-5,8H2/t7-/m1/s1
• InChIKey: REUAXQZIRFXQML-SSDOTTSWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-1-azabicyclo[2.2.2]octan-3-amine
• IUPAC Traditional name: (3S)-1-azabicyclo[2.2.2]octan-3-amine
• Synonyms: (3S)-1-Azabicyclo[2.2.2]octan-3-amine Hydrochloride; (3S)-3-Amino-1-azabicyclo[2.2.2]octane Dihydrochloride; (3S)-Aminoquinuclidine Dihydrochloride

Database IDs

• CAS Number: 119904-90-4
• PubChem SID: 162254609
• PubChem CID: 719216

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -5.365421
• LogD (pH = 7.4): -3.3024318
• Log P: -0.24980986
• Molar Refractivity: 37.8891 cm^3
• Polarizability: 15.227027 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - A629190

Palonosetron intermediate.

REFERENCES

• Cappelli, A., et al.: Bioorg. Med. Chem., 10, 779 (2002)
• Dressen, D., et al.: J. Med. Chem., 50, 5161 (2002)