3-(Diethoxyphosphoryloxy)-1,2,3-benzotriazin-4(3H)-one

Base Information

• Chemical Name: 3-(Diethoxyphosphoryloxy)-1,2,3-benzotriazin-4(3H)-one
• CAS No.: 165534-43-0
• Molecular Formula: C11H14N3O5P
• Molecular Weight: 299.223
• Hs Code.: HOSPHORYLOXY)-1,2,3-BENZOTRIAZIN-4(3H)-ONEDEPBT PRODUCT IDENTIFICATION
• European Community (EC) Number: 628-030-5
• UNII: Z4JZE73XNT
• DSSTox Substance ID: DTXSID10401645
• Nikkaji Number: J1.169.089K
• Wikidata: Q19596789
• Wikipedia: DEPBT
• Mol file: 165534-43-0.mol

Synonyms:budotitane;DEPBT;diethoxy-(1-phenyl-1,3-butanedionato)titanium (IV)

Chemical Property of 3-(Diethoxyphosphoryloxy)-1,2,3-benzotriazin-4(3H)-one

Chemical Property:

• Appearance/Colour: clear to faint yellow liquid
• Vapor Pressure: 4.83E-06mmHg at 25°C
• Melting Point: 75-77 °C
• Refractive Index: 1.602
• Boiling Point: 382.1 °C at 760 mmHg
• Flash Point: 184.9 °C
• PSA: 102.35000
• Density: 1.42 g/cm³
• LogP: 1.40120
• Storage Temp.: -15°C
• Solubility.: almost transparency in Ethylacetate
• XLogP3: 1.1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 6
• Exact Mass: 299.06710755
• Heavy Atom Count: 20
• Complexity: 420

Purity/Quality:

99% ^*data from raw suppliers

DEPBT ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 36/37/38
• Safety Statements: 26-36

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: CCOP(=O)(OCC)ON1C(=O)C2=CC=CC=C2N=N1
• Uses: DEPBT is a peptide coupling reagent used in peptide synthesis. It shows remarkable resistance to racemization.

Technology Process of 3-(Diethoxyphosphoryloxy)-1,2,3-benzotriazin-4(3H)-one

There total 2 articles about 3-(Diethoxyphosphoryloxy)-1,2,3-benzotriazin-4(3H)-one which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 82.0%

diethyl chlorophosphate (814-49-3) + 3-hydroxy-3,4-dihydrobenzotriazine-4-one (28230-32-2) → 3-[(diethoxyphosphinyl)oxy]-1,2,3-benzotriazin-4(3H)-one (165534-43-0)

Guidance literature:

With triethylamine; In dichloromethane; for 3h;

DOI:10.1080/00397919608003508

Reference yield: 57.0%

phosphonic acid diethyl ester (762-04-9) + 3-hydroxy-3,4-dihydrobenzotriazine-4-one (28230-32-2) → 3-[(diethoxyphosphinyl)oxy]-1,2,3-benzotriazin-4(3H)-one (165534-43-0)

Guidance literature:

With triethylamine; In dichloromethane; benzene; for 4h;

DOI:10.1080/00397919608003508

Reference yield:

potassium 2-pyrrolecarboxaldehyde-4-oxoacetate + N-benzoylpiperazine hydrochloride (56227-55-5,79332-89-1) + 3-[(diethoxyphosphinyl)oxy]-1,2,3-benzotriazin-4(3H)-one (165534-43-0) → N-benzoyl-N'-[(2-carboxaldehyde-pyrrole-4-yl)-oxoacetyl]-piperazine

Guidance literature:

With triethylamine; In water; N,N-dimethyl-formamide;

upstream raw materials:

diethyl chlorophosphate

3-hydroxy-3,4-dihydrobenzotriazine-4-one

phosphonic acid diethyl ester

Downstream raw materials:

2-benzyloxycarbonylamino-2-methyl-propionic acid 4-oxo-4H-benzo[d][1,2,3]triazin-3-yl ester

1H-indol-1-amine

Refernces

• 1、 Fan, Chong-Xu,Hao, Xiao-Lin,Ye, Yun-Hua. "A novel organophosphorus compound as a coupling reagent for peptide synthesis". . p. 1455 - 1460. Retrieved 1996.