1-azabicyclo[2.2.2]octan-3-amine

• ChemBase ID: 121373
• Molecular Formular: C7H14N2
• Molecular Mass: 126.19946
• Monoisotopic Mass: 126.11569846
• SMILES: N12CC(C(CC2)CC1)N
• Canonical SMILES: NC1CN2CCC1CC2
• InChI: InChI=1S/C7H14N2/c8-7-5-9-3-1-6(7)2-4-9/h6-7H,1-5,8H2
• InChIKey: REUAXQZIRFXQML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-azabicyclo[2.2.2]octan-3-amine
• IUPAC Traditional name: 1-azabicyclo[2.2.2]octan-3-amine
• Synonyms: 1-Azabicyclo[2.2.2]octan-3-amine Hydrochloride; 3-Amino-1-azabicyclo[2.2.2]octane Dihydrochloride; NSC 93906; 3-Aminoquinuclidine Dihydrochloride; (1s,4s)-quinuclidin-3-amine

Database IDs

• CAS Number: 6530-09-2
• PubChem SID: 162215726
• PubChem CID: 123238

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

PROPERTIES

Physical Property

• Solubility: Water
• Apperance: Off-White Solid
• Melting Point: 250°C (dec.)

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - A629185

An intermediate in the preparation of Azasetron.

REFERENCES

• Baker, S., et al.: Bioorg. Med. Chem. Lett., 15, 4727 (2005)
• Odzak, R., et al.: Bioorg. Chem., 34, 90 (2005)
• Anand, R., et al.: J. Med. Chem., 52, 1602 (2005)