2-Acetyl-1,2,3,4-tetrahydroisoquinoline-7-sulfonyl chloride

Base Information

• Chemical Name: 2-Acetyl-1,2,3,4-tetrahydroisoquinoline-7-sulfonyl chloride
• CAS No.: 61563-39-1
• Molecular Formula: C11H12ClNO3S
• Molecular Weight: 273.74
• DSSTox Substance ID: DTXSID00504199
• Wikidata: Q72435834
• Mol file: 61563-39-1.mol

Synonyms:2-acetyl-1,2,3,4-tetrahydroisoquinoline-7-sulfonyl chloride;61563-39-1;2-ACETYL-3,4-DIHYDRO-1H-ISOQUINOLINE-7-SULFONYL CHLORIDE;SCHEMBL1074701;DTXSID00504199;MULMLDROTQLKML-UHFFFAOYSA-N;MFCD11046767;AKOS015948152;NS-04433;EN300-265490;A868678;F1905-6575;2-acetyl-1,2,3,4-tetrahydroisoquinoline-7-sulfonylchloride;2-acetyl-7-chlorosulfonyl-1,2,3,4,-tetrahydroisoquinoline;2-Acetyl-7-chlorosulfonyl-1,2,3,4-tetrahydroisoquinoline;2-Acetyl-7-chlorosulphonyl-1,2,3,4-tetrahydroisoquinoline;N-acetyl-7-chlorosulfonyl-1,2,3,4-tetrahydroisoquinoline;2-acetyl-1,2,3,4-tetrahydro-isoquinoline-7-sulfonyl chloride

Chemical Property of 2-Acetyl-1,2,3,4-tetrahydroisoquinoline-7-sulfonyl chloride

Chemical Property:

• Boiling Point: 454.5±45.0 °C(Predicted)
• PKA: -0.84±0.20(Predicted)
• PSA: 62.83000
• Density: 1.402
• LogP: 2.53740
• Storage Temp.: 2-8°C
• XLogP3: 1.3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 273.0226421
• Heavy Atom Count: 17
• Complexity: 403

Purity/Quality:

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

2-Acetyl-1,2,3,4-tetrahydroisoquinoline-7-sulfonyl chloride 95+% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(=O)N1CCC2=C(C1)C=C(C=C2)S(=O)(=O)Cl

Technology Process of 2-Acetyl-1,2,3,4-tetrahydroisoquinoline-7-sulfonyl chloride

There total 2 articles about 2-Acetyl-1,2,3,4-tetrahydroisoquinoline-7-sulfonyl chloride 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:

N-acetyl-1,2,3,4-tetrahydroisoquinoline (14028-67-2) → 2-acetyl-7-chlorosulphonyl-1,2,3,4-tetrahydroisoquinoline (61563-39-1)

Guidance literature:

With chlorosulfonic acid; In dichloromethane;

Reference yield:

1,2,3,4-tetrahydroisoquinoline (91-21-4) → 2-acetyl-7-chlorosulphonyl-1,2,3,4-tetrahydroisoquinoline (61563-39-1)

Guidance literature:

With chlorosulfonic acid; In dichloromethane;

Reference yield: 62.0%

4-amino-benzoic acid (150-13-0,159246-81-8,8014-65-1) + 2-acetyl-7-chlorosulphonyl-1,2,3,4-tetrahydroisoquinoline (61563-39-1) → 4-(2-Acetyl-1,2,3,4-tetrahydro-isoquinoline-7-sulfonylamino)-benzoic acid (74291-52-4)

Guidance literature:

With pyridine; In acetone; for 2h; Heating;

DOI:10.1021/jm00182a005

upstream raw materials:

1,2,3,4-tetrahydroisoquinoline

N-acetyl-1,2,3,4-tetrahydroisoquinoline

Downstream raw materials:

2-Acetyl-1,2,3,4-tetrahydro-isoquinoline-7-sulfonic acid (4-trifluoromethyl-phenyl)-amide

2-Acetyl-1,2,3,4-tetrahydro-isoquinoline-7-sulfonic acid (3-trifluoromethyl-phenyl)-amide

2-Acetyl-1,2,3,4-tetrahydro-isoquinoline-7-sulfonic acid p-tolylamide

2-Acetyl-1,2,3,4-tetrahydro-isoquinoline-7-sulfonic acid (4-chloro-phenyl)-amide

Refernces

• 1、 -. "Compounds with cardiac myosin activating function and pharmaceutical composition containing the same for treating or preventing heart failure". . . Retrieved 2016/10/07.
• 2、 -. "N,N'-Bis[substituted-1,2,3,4-tetrahydroisoquinolinolyl]disulfonylimides and antiallergic compositions and method of use". . . Retrieved 2008/06/13.