3-azatricyclo[4.2.1.02,5]nonane

• ChemBase ID: 276713
• Molecular Formular: C8H13N
• Molecular Mass: 123.19552
• Monoisotopic Mass: 123.10479942
• SMILES: N1C2C(C3CC2CC3)C1
• Canonical SMILES: C1CC2CC1C1C2CN1
• InChI: InChI=1S/C8H13N/c1-2-6-3-5(1)7-4-9-8(6)7/h5-9H,1-4H2
• InChIKey: SMYDSCCMFGGJQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-azatricyclo[4.2.1.0^2,^5]nonane
• IUPAC Traditional name: 3-azatricyclo[4.2.1.0^2,^5]nonane
• Synonyms: 3-azatricyclo[4.2.1.0^{2,5}]nonane

Database IDs

• MDL Number: MFCD19227268
• PubChem SID: 164332623
• PubChem CID: 53621930

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -2.3999786
• LogD (pH = 7.4): -2.1867626
• Log P: 0.8385174
• Molar Refractivity: 36.3648 cm^3
• Polarizability: 14.813245 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.524

Product Information

• Purity: 95%