1,4-diazabicyclo[3.2.2]nonane

• ChemBase ID: 288078
• Molecular Formular: C7H14N2
• Molecular Mass: 126.19946
• Monoisotopic Mass: 126.11569846
• SMILES: N12CCC(NCC1)CC2
• Canonical SMILES: C1NC2CCN(C1)CC2
• InChI: InChI=1S/C7H14N2/c1-4-9-5-2-7(1)8-3-6-9/h7-8H,1-6H2
• InChIKey: XJKNACDCUAFDHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: 1,4-diazabicyclo[3.2.2]nonane
• Synonyms: 1,4-Diazabicyclo[3.2.2]nonane

Database IDs

• CAS Number: 283-38-5
• MDL Number: MFCD14581694
• PubChem SID: 180673609
• PubChem CID: 398407

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -4.0715146
• LogD (pH = 7.4): -3.0966544
• Log P: -0.33759728
• Molar Refractivity: 38.1755 cm^3
• Polarizability: 15.227027 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%