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

• ChemBase ID: 293998
• Molecular Formular: C7H16Cl2N2
• Molecular Mass: 199.12134
• Monoisotopic Mass: 198.06905388
• SMILES: N[C@@H]1CN2CCC1CC2.Cl.Cl
• Canonical SMILES: N[C@@H]1CN2CCC1CC2.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/t7-;;/m1../s1
• InChIKey: STZHBULOYDCZET-XCUBXKJBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-1-azabicyclo[2.2.2]octan-3-amine dihydrochloride
• IUPAC Traditional name: (3S)-1-azabicyclo[2.2.2]octan-3-amine dihydrochloride
• Synonyms: (S)-Quinuclidin-3-amine dihydrochloride

Database IDs

• CAS Number: 119904-90-4
• PubChem SID: 180679529
• PubChem CID: 12494973

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

Product Information

• Purity: 95+%