2-Benzoyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylate

Base Information

• Chemical Name: 2-Benzoyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylate
• CAS No.: 93316-40-6
• Molecular Formula: C17H15 N O3
• Molecular Weight: 281.311
• Hs Code.: 2933499090
• DSSTox Substance ID: DTXSID90918509
• Wikidata: Q82890635
• Mol file: 93316-40-6.mol

Synonyms:DTXSID90918509;2-Benzoyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylate

Chemical Property of 2-Benzoyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylate

Chemical Property:

• Vapor Pressure: 1.22E-11mmHg at 25°C
• Boiling Point: 520°Cat760mmHg
• Flash Point: 268.3°C
• PSA: 57.61000
• Density: g/cm³
• LogP: 2.27620
• XLogP3: 3.2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 280.09736831
• Heavy Atom Count: 21
• Complexity: 397

Purity/Quality:

98%Min ^*data from raw suppliers

2-Benzoyl-1,2,3,4-tetrahydro-isoquinoline-3-carboxylicacid ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xi,T
• Statements: 25
• Safety Statements: 45

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1C(N(CC2=CC=CC=C21)C(=O)C3=CC=CC=C3)C(=O)[O-]
• Isomeric SMILES: C1[C@H](N(CC2=CC=CC=C21)C(=O)C3=CC=CC=C3)C(=O)[O-]

Technology Process of 2-Benzoyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylate

There total 2 articles about 2-Benzoyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylate 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: 77.0%

1,2,3,4-tetrahydro-isoquinoline-3-carboxylic acid ; hydrochloride (41994-51-8) + benzoyl chloride (98-88-4) → 2-benzoyl-1,2,3,4-tetrahydro-3-isoquinoline carboxylic acid (93316-40-6)

Guidance literature:

1,2,3,4-tetrahydro-isoquinoline-3-carboxylic acid ; hydrochloride; With sodium hydroxide; In acetone; at 20 ℃;

benzoyl chloride; With sodium hydroxide; In acetone; at 20 ℃; pH=> 10;

With hydrogenchloride; In water; pH=5 - 6;

DOI:10.1016/j.bmc.2010.11.030

Reference yield:

→ 2-benzoyl-1,2,3,4-tetrahydro-3-isoquinoline carboxylic acid (93316-40-6)

Guidance literature:

Entspr. Natriumsalz d. DL-3-Carboxy-1,2,3,4-tetrahydro-isochinolins, Benzoylchlorid, wss. NaOH (2grad, 15 Min.);

DOI:10.1021/ja00882a024

Reference yield: 68.0%

2-benzoyl-1,2,3,4-tetrahydro-3-isoquinoline carboxylic acid (93316-40-6) + dimethyl acetylenedicarboxylate (762-42-5) → 3-phenyl-5,10-dihydropyrrolo[1,2-b]isoquinoline-1,2-dicarboxylic acid dimethyl ester (1262971-73-2)

Guidance literature:

With acetic anhydride; at 65 ℃; for 1.5h;

DOI:10.1016/j.bmc.2010.11.030

upstream raw materials:

1,2,3,4-tetrahydro-isoquinoline-3-carboxylic acid ; hydrochloride

benzoyl chloride

Downstream raw materials:

3-phenyl-5,10-dihydropyrrolo[1,2-b]isoquinoline-1,2-dicarboxylic acid dimethyl ester