1-azabicyclo[2.2.2]octan-3-amine dihydrochloride

• ChemBase ID: 81999
• Molecular Formular: C7H16Cl2N2
• Molecular Mass: 199.12134
• Monoisotopic Mass: 198.06905388
• SMILES: N12CCC(C(C1)N)CC2.Cl.Cl
• Canonical SMILES: NC1CN2CCC1CC2.Cl.Cl
• InChI: InChI=1S/C7H14N2.2ClH/c8-7-5-9-3-1-6(7)2-4-9;;/h6-7H,1-5,8H2;2*1H
• InChIKey: STZHBULOYDCZET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-azabicyclo[2.2.2]octan-3-amine dihydrochloride
• IUPAC Traditional name: 1-azabicyclo[2.2.2]octan-3-amine dihydrochloride
• Synonyms: 1-Azabicyclo[2.2.2]octan-3-amine dihydrochloride; 3-Aminoquinuclidine dihydrochloride 98%; quinuclidin-3-amine dihydrochloride; (1s,4s)-quinuclidin-3-amine dihydrochloride; 3-AMinoquinuclidine dihydrochloride

Database IDs

• CAS Number: 6530-09-2
• MDL Number: MFCD00137395
• PubChem SID: 162069118
• PubChem CID: 197853

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

• Melting Point: 287-291°C

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%; 97%
• Salt Data: 2 HCl