3-(1,3-Benzothiazol-2-yl)-4-[4-(1-methylimidazol-2-yl)sulfanyl-3-nitrophenyl]but-3-enoic acid

Base Information

• Chemical Name: 3-(1,3-Benzothiazol-2-yl)-4-[4-(1-methylimidazol-2-yl)sulfanyl-3-nitrophenyl]but-3-enoic acid
• CAS No.: 5487-84-3
• Molecular Formula: C₂₄H₂₇B₃Br₃N₃
• Molecular Weight: 629.643
• DSSTox Substance ID: DTXSID80412061
• Mol file: 5487-84-3.mol

Synonyms:5487-84-3;3-(1,3-benzothiazol-2-yl)-4-[4-(1-methylimidazol-2-yl)sulfanyl-3-nitrophenyl]but-3-enoic acid;DTXSID80412061;AKOS034382257

Chemical Property of 3-(1,3-Benzothiazol-2-yl)-4-[4-(1-methylimidazol-2-yl)sulfanyl-3-nitrophenyl]but-3-enoic acid

Chemical Property:

• Vapor Pressure: 7.32E-22mmHg at 25°C
• Boiling Point: 721.7°C at 760 mmHg
• Flash Point: 390.3°C
• Density: 1.48g/cm³
• XLogP3: 4.7
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 6
• Exact Mass: 452.06129735
• Heavy Atom Count: 31
• Complexity: 703

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CN1C=CN=C1SC2=C(C=C(C=C2)C=C(CC(=O)O)C3=NC4=CC=CC=C4S3)[N+](=O)[O-]

Technology Process of 3-(1,3-Benzothiazol-2-yl)-4-[4-(1-methylimidazol-2-yl)sulfanyl-3-nitrophenyl]but-3-enoic acid

There total 2 articles about 3-(1,3-Benzothiazol-2-yl)-4-[4-(1-methylimidazol-2-yl)sulfanyl-3-nitrophenyl]but-3-enoic acid 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:

(BClN(4-Br-C6H4))3 (2290-21-3) → (BC2H5N(4-Br-C6H4))3 (5487-84-3)

Guidance literature:

With C₂H₅MgX;

DOI:10.1021/ic50037a024

Reference yield:

→ (BC2H5N(4-Br-C6H4))3 (5487-84-3)

Guidance literature:

entspr. Li-Reagenz, B-trichloroborazin;

DOI:10.1021/ic50037a024

upstream raw materials:

(BClN(4-Br-C₆H₄))3