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1,3,5-Triaza-7-phosphaadamantane

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Catalog Number

ACM53597696-1

Product Name

Structure

CAS

53597-69-6

Product Overview
Usage

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

Molecular Weight

157.15

Molecular Formula

C6H12N3P

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

Purity

97%

Appearance

Solid

Complexity

123

Covalently-Bonded Unit Count

Exact Mass

157.077g/mol

H-Bond Acceptor

Heavy Atom Count

Isomeric SMILES

C1N2CN3CN1CP(C2)C3

Monoisotopic Mass

157.077g/mol

NSC Number

266642

Topological Polar Surface Area

9.7A^2

Application

1,3,5-Triaza-7-phosphaadamantane serves as an air-stable, water-soluble alternative to trimethylphosphine, offering versatility in various chemical processes. It acts as a reagent in the β-olefination of 2-alkynoates to create trisubstituted 1,3-dienes. Additionally, it functions as a ligand in a rhodium-catalyzed method for the branch-selective allylation of acetylacetone. Furthermore, when paired with an oxorhenium complex, it is an effective catalyst for the Baeyer-Villiger oxidation of ketones. Its stability also makes it suitable as an organocatalyst for the Baylis-Hillman transformation.

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CAS
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Purity
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53597-69-6
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97%
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