4-azatricyclo[4.3.1.13,8]undecane

• ChemBase ID: 261634
• Molecular Formular: C10H17N
• Molecular Mass: 151.24868
• Monoisotopic Mass: 151.13609955
• SMILES: N1C2CC3CC(C2)CC(C3)C1
• Canonical SMILES: C1NC2CC3CC1CC(C2)C3
• InChI: InChI=1S/C10H17N/c1-7-2-9-3-8(1)5-10(4-7)11-6-9/h7-11H,1-6H2
• InChIKey: CRKHNIDATUGNFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-azatricyclo[4.3.1.1^3,^8]undecane
• IUPAC Traditional name: 4-azatricyclo[4.3.1.1^3,^8]undecane
• Synonyms: 4-azatricyclo[4.3.1.1^{3,8}]undecane; 4-azatricyclo[4.3.1.1~3,8~]undecane

Database IDs

• CAS Number: 22776-74-5
• MDL Number: MFCD09038706
• PubChem SID: 164317544
• PubChem CID: 32272

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.6304983
• LogD (pH = 7.4): -1.4243109
• Log P: 1.6081443
• Molar Refractivity: 45.7426 cm^3
• Polarizability: 18.504875 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.382

Product Information

• Purity: 95%