1-Isoquinolinecarboxylic acid, 2-(4-chlorobenzoyl)-1,2,3,4-tetrahydro-

Base Information

• Chemical Name: 1-Isoquinolinecarboxylic acid, 2-(4-chlorobenzoyl)-1,2,3,4-tetrahydro-
• CAS No.: 144149-81-5
• Molecular Formula: C17H14ClNO3
• Molecular Weight: 315.756
• DSSTox Substance ID: DTXSID80453191
• Nikkaji Number: J917.636E
• Mol file: 144149-81-5.mol

Synonyms:144149-81-5;1-Isoquinolinecarboxylic acid, 2-(4-chlorobenzoyl)-1,2,3,4-tetrahydro-;DTXSID80453191;2-(4-Chlorobenzoyl)-1,2,3,4-tetrahydroisoquinoline-1-carboxylic acid

Chemical Property of 1-Isoquinolinecarboxylic acid, 2-(4-chlorobenzoyl)-1,2,3,4-tetrahydro-

Chemical Property:

• XLogP3: 3.3
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 315.0662210
• Heavy Atom Count: 22
• Complexity: 434

Purity/Quality:

99.90% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1CN(C(C2=CC=CC=C21)C(=O)O)C(=O)C3=CC=C(C=C3)Cl

Technology Process of 1-Isoquinolinecarboxylic acid, 2-(4-chlorobenzoyl)-1,2,3,4-tetrahydro-

There total 1 articles about 1-Isoquinolinecarboxylic acid, 2-(4-chlorobenzoyl)-1,2,3,4-tetrahydro- 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:

1,2,3,4-tetrahydroisoquinoline-1-carboxylic acid (41034-52-0) + 4-chloro-benzoyl chloride (122-01-0) → N-(4-chlorobenzoyl)-1,2,3,4-tetrahydroisoquinoline-1-carboxylic acid (144149-81-5)

Guidance literature:

DOI:10.3987/COM-97-8053

Reference yield: 58.0%

N-(4-chlorobenzoyl)-1,2,3,4-tetrahydroisoquinoline-1-carboxylic acid (144149-81-5) + trifluoroacetic anhydride (407-25-0) → 1-[2-(4-Chloro-benzoyl)-1,2,3,4-tetrahydro-isoquinolin-1-yl]-2,2,2-trifluoro-ethanone (144149-90-6) + 4-Chloro-benzoic acid 1-(3,4-dihydro-isoquinolin-1-yl)-2,2,2-trifluoro-ethyl ester

Guidance literature:

With pyridine; In dichloromethane; at 25 ℃; for 12h;

DOI:10.3987/COM-97-8053

Reference yield: 15.0%

N-(4-chlorobenzoyl)-1,2,3,4-tetrahydroisoquinoline-1-carboxylic acid (144149-81-5) + trifluoroacetic anhydride (407-25-0) → 3-(4-Chloro-benzoyl)-2-trifluoromethyl-2,3,4,5-tetrahydro-benzo[d]azepin-1-one (144149-86-0) + 1-[2-(4-Chloro-benzoyl)-1,2,3,4-tetrahydro-isoquinolin-1-yl]-2,2,2-trifluoro-ethanone (144149-90-6)

Guidance literature:

With pyridine; In benzene; at 20 ℃; for 12h;

DOI:10.1039/c39920001076

upstream raw materials:

1,2,3,4-tetrahydroisoquinoline-1-carboxylic acid

4-chloro-benzoyl chloride

Downstream raw materials:

3-(4-Chloro-benzoyl)-2-trifluoromethyl-2,3,4,5-tetrahydro-benzo[d]azepin-1-one

1-[2-(4-Chloro-benzoyl)-1,2,3,4-tetrahydro-isoquinolin-1-yl]-2,2,2-trifluoro-ethanone

Refernces