1,3,5-Triaza-7-phosphaadamantane

• CAS: 53597-69-6
• Catalog Number: ACM53597696-2
• Category: Other Products
• Molecular Weight: 157.15
• Molecular Formula: C6H12N3P
• Synonyms: 1,3,5-Triaza-7-phosphatricyclo[3.3.1.13.7]decane; PTA
• IUPAC Name: 1,3,5-triaza-7-phosphatricyclo[3.3.1.13,7]decane
• Canonical SMILES: C1N2CN3CN1CP(C2)C3
• InChI: FXXRPTKTLVHPAR-UHFFFAOYSA-N
• InChI Key: InChI=1S/C6H12N3P/c1-7-2-9-3-8(1)5-10(4-7)6-9/h1-6H2
• Boiling Point: 232.5±40.0 °C(Predicted)
• Melting Point: 244-250 °C
• Appearance: Solid
• Application: Air-stable, water-soluble version of trimethylphosphine.; ; Reagent used in the β-olefination of 2-alkynoates leading to trisubstituted 1,3-dienes.; ; Ligand/rhodium catalyst used in the branch selective allylation of acetylacetone.; ; Ligand/oxorhenium complex used as a catalyst for the Baeyer-Villiger oxidation of ketones.
• Complexity: 123
• Covalently-Bonded Unit Count: 1
• Exact Mass: 157.077g/mol
• H-Bond Acceptor: 3
• Heavy Atom Count: 10
• Isomeric SMILES: C1N2CN3CN1CP(C2)C3
• Monoisotopic Mass: 157.077g/mol
• NSC Number: 266642
• pKa: 5.78±0.20(Predicted)
• Topological Polar Surface Area: 9.7A^2