4-phenyl-1-azabicyclo[2.2.2]octane

• ChemBase ID: 302430
• Molecular Formular: C13H17N
• Molecular Mass: 187.28078
• Monoisotopic Mass: 187.13609955
• SMILES: c1ccc(cc1)C12CCN(CC1)CC2
• Canonical SMILES: c1ccc(cc1)C12CCN(CC1)CC2
• InChI: InChI=1S/C13H17N/c1-2-4-12(5-3-1)13-6-9-14(10-7-13)11-8-13/h1-5H,6-11H2
• InChIKey: CSKNWIPXDBBWRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-phenyl-1-azabicyclo[2.2.2]octane
• IUPAC Traditional name: 4-phenylquinuclidine
• Synonyms: 4-Phenyl-1-azabicyclo[2.2.2]octane; 4-Phenylquinuclidine; 4-苯基奎宁环

Database IDs

• CAS Number: 51069-11-5
• EC Number: 000-000-0
• MDL Number: MFCD00797340

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): -0.9404507
• LogD (pH = 7.4): 0.6256686
• Log P: 2.2878728
• Molar Refractivity: 59.5172 cm^3
• Polarizability: 23.260687 Å^3
• Polar Surface Area: 3.24 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 123-124°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 98%