2-Amino-6-phthalimido-4,5,6,7-tetrahydrobenzothiazole

Base Information

• Chemical Name: 2-Amino-6-phthalimido-4,5,6,7-tetrahydrobenzothiazole
• CAS No.: 104618-33-9
• Molecular Formula: C15H13N3O2S
• Molecular Weight: 299.3476
• Hs Code.: 2934999090
• DSSTox Substance ID: DTXSID50475522
• Mol file: 104618-33-9.mol

Synonyms:104618-33-9;2-Amino-6-phthalimido-4,5,6,7-tetrahydrobenzothiazole;2-(2-amino-4,5,6,7-tetrahydrobenzo[d]thiazol-6-yl)isoindoline-1,3-dione;2-amino-6-phthalimido-4,5,6,7-tetrahydro benzothiazole;2-(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)isoindole-1,3-dione;JGSJAYTWMVKMPF-UHFFFAOYSA-N;SCHEMBL4728263;DTXSID50475522;BCP25382;AKOS022172823;SB65346;AC-27057;AM20020139;CS-0447448;FT-0602337;W-204533;2-amino-6-phthalimido-4,5,6,7-tetrahydro-benzothiazole;2-{[(4-METHOXYPHENYL)SULFONYL]AMINO}-4-METHYLPENTANOICACID;2-(2-Amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)-1H-isoindole-1,3(2H)-dione

Chemical Property of 2-Amino-6-phthalimido-4,5,6,7-tetrahydrobenzothiazole

Chemical Property:

• Vapor Pressure: 0mmHg at 25°C
• Refractive Index: 1.737
• Boiling Point: 526.459 °C at 760 mmHg
• PKA: 5.41±0.40(Predicted)
• Flash Point: 272.193 °C
• PSA: 104.53000
• Density: 1.516 g/cm³
• LogP: 2.39790
• Storage Temp.: 2-8°C
• XLogP3: 2.1
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 1
• Exact Mass: 299.07284784
• Heavy Atom Count: 21
• Complexity: 448

Purity/Quality:

98%min ^*data from raw suppliers

2-(2-Amino-4,5,6,7-tetrahydrobenzo[d]thiazol-6-yl)isoindoline-1,3-dione ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1CC2=C(CC1N3C(=O)C4=CC=CC=C4C3=O)SC(=N2)N
• Uses: 2-(2-Amino-4,5,6,7-tetrahydrobenzo[d]thiazol-6-yl)isoindoline-1,3-dione is an intermediate used in the improved synthesis of pramipexole. Pramipexole is an anti-Parkinson drug.

Technology Process of 2-Amino-6-phthalimido-4,5,6,7-tetrahydrobenzothiazole

There total 7 articles about 2-Amino-6-phthalimido-4,5,6,7-tetrahydrobenzothiazole 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:

2-(3-bromo-4-oxocyclohexyl)isoindoline-1,3-dione (202058-46-6) + thiourea (17356-08-0) → 2-(2-amino-4,5,6,7-tetrahydrobenzo[d]thiazol-6-yl)isoindoline-1,3-dione (104618-33-9)

Guidance literature:

With sodium hydrogencarbonate; In methanol; dichloromethane; for 2 - 3h; Heating / reflux;

Reference yield:

thiourea (17356-08-0) + 2-(4-oxocyclohexyl)-1H-isoindole-1,3(2H)-dione (104618-32-8) → 2-(2-amino-4,5,6,7-tetrahydrobenzo[d]thiazol-6-yl)isoindoline-1,3-dione (104618-33-9)

Guidance literature:

With bromine; In ethanol; at 5 - 78 ℃; for 8h;

Reference yield:

2-((1R,4R)-4-hydroxycyclohexyl) isoindoline-1,3-dione (99337-98-1) → 2-(2-amino-4,5,6,7-tetrahydrobenzo[d]thiazol-6-yl)isoindoline-1,3-dione (104618-33-9)

Guidance literature:

Multi-step reaction with 3 steps

1.1: pyridinium chlorochromate / dichloromethane / 3.5 h / 20 °C / Inert atmosphere

1.2: 0.5 h / Inert atmosphere

2.1: bromine / dichloromethane; 1,4-dioxane / 1.5 h / 20 °C

3.1: N,N-dimethyl-formamide / 2 h / 100 °C

With bromine; pyridinium chlorochromate; In 1,4-dioxane; dichloromethane; N,N-dimethyl-formamide;

DOI:10.1016/j.ejmech.2021.113190

upstream raw materials:

thiourea

2-(4-oxocyclohexyl)-1H-isoindole-1,3(2H)-dione

2-(3-bromo-4-oxocyclohexyl)isoindoline-1,3-dione

2-((1R,4R)-4-hydroxycyclohexyl) isoindoline-1,3-dione

Downstream raw materials:

2,6-diamino-4,5,6,7-tetrahydro-benzthiazole

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