3-azabicyclo[3.1.1]heptane

• ChemBase ID: 269945
• Molecular Formular: C6H11N
• Molecular Mass: 97.15824
• Monoisotopic Mass: 97.08914936
• SMILES: N1CC2CC(C2)C1
• Canonical SMILES: N1CC2CC(C1)C2
• InChI: InChI=1S/C6H11N/c1-5-2-6(1)4-7-3-5/h5-7H,1-4H2
• InChIKey: PWVHZVWNAGLZFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-azabicyclo[3.1.1]heptane
• IUPAC Traditional name: 3-azabicyclo[3.1.1]heptane
• Synonyms: 3-azabicyclo[3.1.1]heptane

Database IDs

• MDL Number: MFCD19442693
• PubChem SID: 164325855
• PubChem CID: 19688498

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -2.7496834
• LogD (pH = 7.4): -2.2253342
• Log P: 0.47913873
• Molar Refractivity: 29.3754 cm^3
• Polarizability: 11.859141 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.69

Product Information

• Purity: 95%