1,4-diazabicyclo[3.2.1]octane

• ChemBase ID: 282071
• Molecular Formular: C6H12N2
• Molecular Mass: 112.17288
• Monoisotopic Mass: 112.10004839
• SMILES: N12CC(NCC2)CC1
• Canonical SMILES: C1NC2CCN(C1)C2
• InChI: InChI=1S/C6H12N2/c1-3-8-4-2-7-6(1)5-8/h6-7H,1-5H2
• InChIKey: KYCAEEFYFFBAAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-diazabicyclo[3.2.1]octane
• IUPAC Traditional name: 1,4-diazabicyclo[3.2.1]octane
• Synonyms: 1,4-diazabicyclo[3.2.1]octane

Database IDs

• CAS Number: 5167-08-8
• MDL Number: MFCD19216438; MFCD14585491
• PubChem SID: 180667602
• PubChem CID: 12374077

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.8585403
• LogD (pH = 7.4): -3.2225847
• Log P: -0.39755702
• Molar Refractivity: 33.3101 cm^3
• Polarizability: 13.381781 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.171

Product Information

• Purity: 95%