2-(3,5-Dimethyl-1H-pyrazol-1-yl)benzothiazole

Base Information

• Chemical Name: 2-(3,5-Dimethyl-1H-pyrazol-1-yl)benzothiazole
• CAS No.: 23615-60-3
• Molecular Formula: C₁₂H₁₁N₃S
• Molecular Weight: 229.305
• Hs Code.: 2934999090
• DSSTox Substance ID: DTXSID30178286
• Nikkaji Number: J65.925H
• Wikidata: Q83048673
• ChEMBL ID: CHEMBL1597822
• Mol file: 23615-60-3.mol

Synonyms:23615-60-3;2-(3,5-dimethyl-1H-pyrazol-1-yl)-1,3-benzothiazole;2-(3,5-Dimethyl-1H-pyrazol-1-yl)benzothiazole;2-(3,5-dimethylpyrazol-1-yl)-1,3-benzothiazole;BRN 0527505;BENZOTHIAZOLE, 2-(3,5-DIMETHYL-1-PYRAZOLYL)-;1-Benzothiazolyl-3,5-dimethylpyrazole;MLS000708865;2-(3,5-Dimethyl-1-pyrazolyl)benzothiazole;2-(3,5-dimethyl-1H-pyrazol-1-yl)benzo[d]thiazole;SMR000289632;Benzothiazole, 2-(3,5-dimethyl-1H-pyrazol-1-yl)- (10CI);2-(3,5-Dimethyl-pyrazol-1-yl)-benzothiazole;Cambridge id 5311651;cid_32030;F0906-6277;CHEMBL1597822;BDBM63514;QIVHQZNEFYWQJH-UHFFFAOYSA-;DTXSID30178286;HMS2601G20;MFCD00099325;STK014787;AKOS000671258;CCG-249332;NCGC00245392-01;LS-40747;1-(2-benzothiazolyl)-3,5-dimethylpyrazole;BB 0246920;CS-0314185;AB00080108-01;2-(3,5-dimethyl-1-pyrazolyl)-1,3-benzothiazole;AE-641/02474044;SR-01000519944;Benzothiazole, 2-(3,5-dimethyl-1H-pyrazol-1-yl)-;SR-01000519944-1;BRD-K14174732-001-09-8;Z55148827

Chemical Property of 2-(3,5-Dimethyl-1H-pyrazol-1-yl)benzothiazole

Chemical Property:

• Vapor Pressure: 0.0588mmHg at 25°C
• Boiling Point: 403.4°Cat760mmHg
• Flash Point: 197.7°C
• PSA: 58.95000
• Density: 1.32g/cm³
• LogP: 3.09880
• XLogP3: 3.5
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 229.06736854
• Heavy Atom Count: 16
• Complexity: 261

Purity/Quality:

99% ^*data from raw suppliers

2-(3,5-DIMETHYL-1H-PYRAZOL-1-YL)-1,3-BENZOTHIAZOLE 98.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=CC(=NN1C2=NC3=CC=CC=C3S2)C

Technology Process of 2-(3,5-Dimethyl-1H-pyrazol-1-yl)benzothiazole

There total 3 articles about 2-(3,5-Dimethyl-1H-pyrazol-1-yl)benzothiazole 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: 90.0%

1,3-benzothiazol-2-ylhydrazine (615-21-4) + acetylacetone (123-54-6,81235-32-7) → 1-(benzothiazol-2-yl)-3,5-dimethyl-1H-pyrazole (23615-60-3)

Guidance literature:

at 130 ℃; for 0.0166667h; microwave irradiation;

Reference yield:

2-Mercaptobenzothiazole (149-30-4,118090-09-8) → 1-(benzothiazol-2-yl)-3,5-dimethyl-1H-pyrazole (23615-60-3)

Guidance literature:

Multi-step reaction with 2 steps

1: hydrazine hydrate / 4 h / 100 °C

2: methanol / 4 h / Reflux

With hydrazine hydrate; In methanol;

Reference yield:

→ 1-(benzothiazol-2-yl)-3,5-dimethyl-1H-pyrazole (23615-60-3)

Guidance literature:

/BRN= 5061/,Acetylaceton;

upstream raw materials:

1,3-benzothiazol-2-ylhydrazine

acetylacetone

2-Mercaptobenzothiazole

Refernces

• 1、 van Niekerk,Gerber,Hosten. "Coordination of pyrazole-benzothiazole hybrids to the [ReO]3+ and fac-[Re(CO)3]+ cores". . . Retrieved 2019/11/14.
• 2、 Deshmukh,Jagtap,Deshmukh. "Solvent free accelerated synthesis of 2-hydrazinobenzothiazole derivatives using microwave". . p. 1055 - 1057. Retrieved 2007/10/03.