6-Methoxy-2-methylbenzothiazole

Base Information

• Chemical Name: 6-Methoxy-2-methylbenzothiazole
• CAS No.: 2941-72-2
• Molecular Formula: C9H9NOS
• Molecular Weight: 179.243
• Hs Code.: 29342000
• European Community (EC) Number: 220-931-8
• NSC Number: 93804
• UNII: W50YN70EAH
• DSSTox Substance ID: DTXSID4062725
• Nikkaji Number: J149.913K
• Wikidata: Q81990219
• ChEMBL ID: CHEMBL3092381
• Mol file: 2941-72-2.mol

Synonyms:2941-72-2;6-Methoxy-2-methylbenzothiazole;6-Methoxy-2-methylbenzo[d]thiazole;6-Methoxy-2-methyl-1,3-benzothiazole;Benzothiazole, 6-methoxy-2-methyl-;2-methyl-6-methoxybenzothiazole;MFCD00005795;W50YN70EAH;EINECS 220-931-8;NSC 93804;NSC-93804;6-methoxy-2-methyl-benzothiazole;Benzothiazole,6-methoxy-2-methyl-;NSC93804;UNII-W50YN70EAH;SCHEMBL422166;6-methoxy-2-methylbenzothiazol;CHEMBL3092381;DTXSID4062725;HMS1788J01;AKOS000813762;6-Methoxy-2-methylbenzothiazole, 97%;CS-W016012;6-Methoxy-2-methyl-1,3-benzothiazole #;DS-15872;SY045497;FT-0634573;EN300-08349;A876476;J-017503;Z90123542;F9995-0001

Chemical Property of 6-Methoxy-2-methylbenzothiazole

Chemical Property:

• Appearance/Colour: clear yellow liquid
• Vapor Pressure: 0.00517mmHg at 25°C
• Melting Point: 182℃ (decomposition)
• Refractive Index: n20/D 1.612(lit.)
• Boiling Point: 284.2 °C at 760 mmHg
• PKA: 2.40±0.10(Predicted)
• Flash Point: 125.7 °C
• PSA: 50.36000
• Density: 1.223 g/cm³
• LogP: 2.61330
• Water Solubility.: Insoluble in water.
• XLogP3: 2.8
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 179.04048508
• Heavy Atom Count: 12
• Complexity: 165

Purity/Quality:

98%,99%, ^*data from raw suppliers

6-Methoxy-2-methylbenzothiazole 97% ^*data from reagent suppliers

Safty Information:

• Safety Statements: 23-24/25

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: CC1=NC2=C(S1)C=C(C=C2)OC
• Uses: 6-Methoxy-2-methylbenzothiazole was used as an inhibitor of aryl hydrocarbon hydroxylase (PB/AHH) and aminopyrine N-demethylase (ADPM) in hepatic microsomes.

Technology Process of 6-Methoxy-2-methylbenzothiazole

There total 18 articles about 6-Methoxy-2-methylbenzothiazole 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%

(2-isocyano-5-methoxyphenyl)(methyl)sulfane → 6-methoxy-2-methylbenzothiazole (2941-72-2)

Guidance literature:

With di-tert-butyl peroxide; In fluorobenzene; at 130 ℃; for 12h; Inert atmosphere;

DOI:10.1021/acs.orglett.9b02837

Reference yield: 73.0%

N-(2-iodo-4-methoxyphenyl)acetamide (947689-26-1) → 6-methoxy-2-methylbenzothiazole (2941-72-2)

Guidance literature:

N-(2-iodo-4-methoxyphenyl)acetamide; With copper(l) iodide; sodiumsulfide nonahydrate; In N,N-dimethyl-formamide; at 80 ℃; for 12h;

With hydrogenchloride; In N,N-dimethyl-formamide; at 20 ℃;

DOI:10.1002/anie.200900486

Reference yield:

N-(4-methoxyphenyl)thioacetamide (5310-18-9) → 6-methoxy-2-methylbenzothiazole (2941-72-2)

Guidance literature:

With sodium hydroxide; potassium hexacyanoferrate(III);

upstream raw materials:

N-(4-methoxyphenyl)thioacetamide

acetic anhydride

2-amino-5-methoxy-thiophenol

2-amino-5-methoxybenzothiazole

Downstream raw materials:

C₂₃H₂₀N₂O₅S

C₂₁H₁₆N₂O₅S

C₂₉H₂₅N₃O₆S

C₃₀H₂₇N₃O₆S

Refernces

• 1、 Luo, Kai,Yang, Wen-Chao,Wei, Kai,Liu, Yue,Wang, Jun-Ke,Wu, Lei. "Di- tert-butyl Peroxide-Mediated Radical C(sp2/sp3)-S Bond Cleavage and Group-Transfer Cyclization". supporting information. p. 7851 - 7856. Retrieved 2019/10/11.
• 2、 -. "TRI-HETEROCYCLIC DERIVATIVES, PREPARATION PROCESS AND USES THEREOF". . . Retrieved 2014/11/13.