Mecloqualone

Base Information

• Chemical Name: Mecloqualone
• CAS No.: 340-57-8
• Molecular Formula: C15H11 Cl N2 O
• Molecular Weight: 270.718
• Hs Code.: 2933550011
• European Community (EC) Number: 206-432-8
• NSC Number: 631629,142005
• UNII: 09XU4VDV7E
• DSSTox Substance ID: DTXSID7048875
• Nikkaji Number: J5.685E
• Wikipedia: Mecloqualone
• Wikidata: Q6804828
• NCI Thesaurus Code: C175122
• Metabolomics Workbench ID: 144613
• ChEMBL ID: CHEMBL279960
• Mol file: 340-57-8.mol

Synonyms:mecloqualone;mecloqualone monohydrochloride

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Chemical Property of Mecloqualone

Chemical Property:

• Vapor Pressure: 2.55E-07mmHg at 25°C
• Melting Point: 126-128°
• Boiling Point: 421.7°C at 760 mmHg
• PKA: 1.66±0.70(Predicted)
• Flash Point: 208.9°C
• PSA: 34.89000
• Density: 1.29g/cm³
• LogP: 3.34750
• XLogP3: 2.8
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 270.0559907
• Heavy Atom Count: 19
• Complexity: 396

Purity/Quality:

Safty Information:

• Pictogram(s): Moderately toxic by ingestion.
• Hazard Codes: Moderately toxic by ingestion.

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=NC2=CC=CC=C2C(=O)N1C3=CC=CC=C3Cl
• Uses: Sedative-hypnotic.

Technology Process of Mecloqualone

There total 22 articles about Mecloqualone 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: 96.0%

ethanol (64-17-5) + 2-amino-N-(o-chlorophenyl)benzamide (838-77-7) → mecloqualone (340-57-8)

Guidance literature:

ethanol; With oxygen; fluorescein; In N,N-dimethyl-formamide; at 24 ℃; for 20h; Sealed tube; Irradiation; Green chemistry;

2-amino-N-(o-chlorophenyl)benzamide; With oxygen; trifluoroacetic acid; In N,N-dimethyl-formamide; at 24 ℃; for 24h; Reagent/catalyst; Wavelength; Temperature; Solvent; Sealed tube; Irradiation; Green chemistry;

Reference yield: 85.0%

2-methyl-4-oxo-3,1-benzoxazine (525-76-8) + o-chloroaniline (95-51-2) → mecloqualone (340-57-8)

Guidance literature:

Heating;

Reference yield: 81.0%

o-chloroaniline (95-51-2) + o-acetylamino-benzoic acid (89-52-1) → mecloqualone (340-57-8)

Guidance literature:

With bis(trichloromethyl) carbonate; In acetonitrile; at 50 ℃; for 15h;

DOI:10.1080/00304940609355984

upstream raw materials:

o-chloroaniline

o-acetylamino-benzoic acid

2-chloroaniline hydrochloride

2-acetamidobenzonitrile

Downstream raw materials:

2-Bromomethyl-3-(2-chloro-phenyl)-3H-quinazolin-4-one

2-(3,3,3-Trifluoroacetonyl)-3-o-chlorophenyl-4(3H)-quinazolinone

3-(4-hydroxy-3-methoxy-phenyl)-acrylic acid N'-[3-(2-chloro-phenyl)-4-oxo-3,4-dihydro-quinazolin-2-ylmethyl]-hydrazide

3-(4-dimethylamino-phenyl)-acrylic acid N'-[3-(2-chloro-phenyl)-4-oxo-3,4-dihydro-quinazolin-2-ylmethyl]-hydrazide

Refernces

• 1、 -. "One-pot synthesis method of quinazolinone compound". Paragraph 0028; 0031; 0033; 0035; 0036. . Retrieved 2018/11/27.
• 2、 Xu, Wei,Zhu, Xiao-Rui,Qian, Peng-Cheng,Zhang, Xing-Guo,Deng, Chen-Liang. "Copper-Catalyzed Tandem Reaction of 2-Aminobenzamides with Tertiary Amines for the Synthesis of Quinazolinone Derivatives". . p. 2851 - 2857. Retrieved 2016/12/16.