1-azabicyclo[2.2.2]octan-4-amine

• ChemBase ID: 796068
• Molecular Formular: C7H14N2
• Molecular Mass: 126.19946
• Monoisotopic Mass: 126.11569846
• SMILES: N12CCC(CC1)(CC2)N
• Canonical SMILES: NC12CCN(CC1)CC2
• InChI: InChI=1S/C7H14N2/c8-7-1-4-9(5-2-7)6-3-7/h1-6,8H2
• InChIKey: DBPHZCRAKOJSMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-azabicyclo[2.2.2]octan-4-amine
• IUPAC Traditional name: 1-azabicyclo[2.2.2]octan-4-amine
• Synonyms: 1-Azabicyclo[2.2.2]octan-4-amine

Database IDs

• CAS Number: 22766-61-6

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -6.9707875
• LogD (pH = 7.4): -5.1622224
• Log P: -0.78644925
• Molar Refractivity: 38.1559 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: 98%