Apholate

Base Information

• Chemical Name: Apholate
• CAS No.: 52-46-0
• Molecular Formula: C₁₂H₂₄N₉P₃
• Molecular Weight: 387.304
• NSC Number: 26812
• UNII: MN3Q1B846W
• DSSTox Substance ID: DTXSID7073149
• Nikkaji Number: J2.308F
• Wikidata: Q27115554
• ChEMBL ID: CHEMBL25805
• Mol file: 52-46-0.mol

Synonyms:apholate;Myko 63

Chemical Property of Apholate

Chemical Property:

• Melting Point: 147.5°
• Boiling Point: °Cat760mmHg
• PKA: 1.31±0.50(Predicted)
• Flash Point: °C
• PSA: 84.57000
• Density: 2.32g/cm³
• LogP: -0.33360
• Water Solubility.: 100g/L(temperature not stated)
• XLogP3: 0.6
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 6
• Exact Mass: 387.13675280
• Heavy Atom Count: 24
• Complexity: 592

Purity/Quality:

99.9% ^*data from raw suppliers

1-(3,4-dimethoxyphenyl)but-3-en-1-ol 96% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Chemical Classes: Pesticides -> Other Insecticides
• Canonical SMILES: C1CN1P2(=NP(=NP(=N2)(N3CC3)N4CC4)(N5CC5)N6CC6)N7CC7

Technology Process of Apholate

There total 4 articles about Apholate 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: 23.0%

ethyleneimine (151-56-4,9002-98-6) → 1-Aziridinylphosphonitrile trimer (52-46-0) + 2,2,4,4-Tetrakis-aziridin-1-yl-6,6-dichloro-2λ5,4λ5,6λ5-[1,3,5,2,4,6]triazatriphosphinine (3757-24-2) + 2,2,4,4,6-Pentakis-aziridin-1-yl-6-chloro-2λ5,4λ5,6λ5-[1,3,5,2,4,6]triazatriphosphinine (3776-18-9)

Guidance literature:

With 2,2,4,4,6,6-hexachloro-1,3,5-triaza-2,4,6-triphosphorine; In benzene; for 18h; Ambient temperature;

Reference yield:

3Ag(1+)*3NO3(1-)*C12H24N9P3=3AgNO3*C12H24N9P3 → 1-Aziridinylphosphonitrile trimer (52-46-0)

Guidance literature:

With sodium sulfide; In water; byproducts: Ag2S;

Reference yield:

ethyleneimine (151-56-4,9002-98-6) → 1-Aziridinylphosphonitrile trimer (52-46-0)

Guidance literature:

With 2,2,4,4,6,6-hexachloro-1,3,5-triaza-2,4,6-triphosphorine; In benzene; at 50 ℃; for 20h; Yield given;

upstream raw materials:

ethyleneimine