Pinoxaden

Base Information

• Chemical Name: Pinoxaden
• CAS No.: 243973-20-8
• Molecular Formula: C23H32 N2 O4
• Molecular Weight: 400.518
• Hs Code.: 2934999090
• European Community (EC) Number: 635-361-9
• UNII: U55GLF9LV9
• DSSTox Substance ID: DTXSID8034823
• Nikkaji Number: J2.581.534C
• Wikidata: Q15632855
• Metabolomics Workbench ID: 143671
• ChEMBL ID: CHEMBL1866631
• Mol file: 243973-20-8.mol

Synonyms:pinoxaden

Chemical Property of Pinoxaden

Chemical Property:

• Vapor Pressure: 5.77E-11mmHg at 25°C
• Boiling Point: 521.3°Cat760mmHg
• PKA: -2.96±0.60(Predicted)
• Flash Point: 269.1°C
• PSA: 62.46000
• Density: 1.17g/cm³
• LogP: 3.73170
• XLogP3: 4.6
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 6
• Exact Mass: 400.23620751
• Heavy Atom Count: 29
• Complexity: 652

Purity/Quality:

Pinoxaden ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xi,F,Xn
• Statements: 20-36/37-52/53
• Safety Statements: 26-61

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCC1=CC(=CC(=C1C2=C(N3CCOCCN3C2=O)OC(=O)C(C)(C)C)CC)C
• Uses: Pinoxaden is derived from Diethylene Glycol Dimethanesulfonate (D444275), which is an intermediate in the production of alkylating agents.

Technology Process of Pinoxaden

There total 18 articles about Pinoxaden 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: 93.98%

8-(2,6-diethyl-4-methylphenyl)-1,2,4,5-tetrahydropyrazole-[1,2-d][1,4,5]oxadiazepine-7,9-dione (314020-44-5) + pivaloyl chloride (3282-30-2) → pinoxaden (243973-20-8)

Guidance literature:

With dmap; triethylamine; In tetrahydrofuran; at 0 - 25 ℃; for 1.5h;

Reference yield: 80.0%

C18H24N2O3 + pivaloyl chloride (3282-30-2) → pinoxaden (243973-20-8)

Guidance literature:

With dmap; triethylamine; In tetrahydrofuran; at 20 - 25 ℃; for 10h;

Reference yield: 74.0%

2-(2,6-diethyl-4-methylbenzene)malonamide (314020-40-1) + [1,4,5]-oxadiazepine dihydrochloride + pivaloyl chloride (3282-30-2) → pinoxaden (243973-20-8)

Guidance literature:

2-(2,6-diethyl-4-methylbenzene)malonamide; [1,4,5]-oxadiazepine dihydrochloride; With triethylamine; In chlorobenzene; Reflux; Large scale;

pivaloyl chloride; In chlorobenzene; at 20 ℃; for 2h; Large scale;

upstream raw materials:

8-(2,6-diethyl-4-methylphenyl)-1,2,4,5-tetrahydropyrazole-[1,2-d][1,4,5]oxadiazepine-7,9-dione

pivaloyl chloride

1-bromo-2,6-diethyl-4-methylbenzene

2-(2,6-diethyl-4-methylbenzene)malononitrile

Refernces

• 1、 -. "METHOD FOR PREPARING 2-ARYL MALONAMIDE AND APPLICATIONS THEREOF". Paragraph 0025-0026. . Retrieved 2020/02/13.
• 2、 -. "Method for preparing 2-arylmalonic acid derivative, intermediate and application thereof". Paragraph 0054-0055. . Retrieved 2020/07/15.