1-phenyl-2,8,9-trioxa-5-aza-1-silabicyclo[3.3.3]undecane

• ChemBase ID: 128936
• Molecular Formular: C12H17NO3Si
• Molecular Mass: 251.35378
• Monoisotopic Mass: 251.09776994
• SMILES: C1CN2CCO[Si](O1)(OCC2)c1ccccc1
• Canonical SMILES: C1CN2CCO[Si](O1)(OCC2)c1ccccc1
• InChI: InChI=1S/C12H17NO3Si/c1-2-4-12(5-3-1)17-14-9-6-13(7-10-15-17)8-11-16-17/h1-5H,6-11H2
• InChIKey: IJOIPPSHQCEBDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-phenyl-2,8,9-trioxa-5-aza-1-silabicyclo[3.3.3]undecane
• IUPAC Systematic name: 1-Phenyl-2,8,9-trioxa-5λ^5-aza-1-silatricyclo[3.3.3.0^1,5]undecan-5-ylium-1-uide
• IUPAC Traditional name: phenylsilatrane
• Synonyms: Phenylsilatrane

Database IDs

• CAS Number: 2097-19-0
• PubChem SID: 162223238
• PubChem CID: 5147995; 16416
• Chemspider ID: 4321483
• Wikipedia Title: Phenylsilatrane

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.87431365
• LogD (pH = 7.4): 1.802267
• Log P: 1.8458
• Molar Refractivity: 60.6961 cm^3
• Polarizability: 26.457243 Å^3
• Polar Surface Area: 30.93 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Main Hazard: Toxic