Benzoic acid, 4-((2-(1,2,3,10a-tetrahydrospiro(benzo(b)cyclopenta(e)(1,4)diazepine-10(9),1'-cyclopent)-9-yl)ethyl)amino)-, methyl ester

Base Information

• Chemical Name: Benzoic acid, 4-((2-(1,2,3,10a-tetrahydrospiro(benzo(b)cyclopenta(e)(1,4)diazepine-10(9),1'-cyclopent)-9-yl)ethyl)amino)-, methyl ester
• CAS No.: 133308-01-7
• Molecular Formula: C₂₆H₃₁N₃O₂
• Molecular Weight: 417.551
• DSSTox Substance ID: DTXSID50928068
• Nikkaji Number: J362.652K

Synonyms:BRN 4338013;133308-01-7;Benzoic acid, 4-((2-(1,2,3,10a-tetrahydrospiro(benzo(b)cyclopenta(e)(1,4)diazepine-10(9),1'-cyclopent)-9-yl)ethyl)amino)-, methyl ester;DTXSID50928068;LS-38309;4-[[2-[[1,2,3,9,10,10a-Hexahydrospiro[benzo[b]cyclopenta[e][1,4]diazepine-10,1'-cyclopentan]]-9-yl]ethyl]amino]benzoic acid methyl ester;Methyl 4-{[2-(1,2,3,10a-tetrahydro-9H-spiro[benzo[b]cyclopenta[e][1,4]diazepine-10,1'-cyclopentan]-9-yl)ethyl]amino}benzoate

Chemical Property of Benzoic acid, 4-((2-(1,2,3,10a-tetrahydrospiro(benzo(b)cyclopenta(e)(1,4)diazepine-10(9),1'-cyclopent)-9-yl)ethyl)amino)-, methyl ester

Chemical Property:

• Boiling Point: 609.9°Cat760mmHg
• Flash Point: 322.6°C
• Density: 1.23g/cm³
• XLogP3: 4.6
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 6
• Exact Mass: 417.24162724
• Heavy Atom Count: 31
• Complexity: 664

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: COC(=O)C1=CC=C(C=C1)NCCN2C3=CC=CC=C3N=C4CCCC4C25CCCC5

Technology Process of Benzoic acid, 4-((2-(1,2,3,10a-tetrahydrospiro(benzo(b)cyclopenta(e)(1,4)diazepine-10(9),1'-cyclopent)-9-yl)ethyl)amino)-, methyl ester

There total 2 articles about Benzoic acid, 4-((2-(1,2,3,10a-tetrahydrospiro(benzo(b)cyclopenta(e)(1,4)diazepine-10(9),1'-cyclopent)-9-yl)ethyl)amino)-, methyl ester 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: 60.0%

9-(2-bromoethyl)-2,3,9,10a-tetrahydrospiro(benzocyclopenta<1.4>diazepine-10(1H),1'-cyclopentane) (93464-37-0) + 4-methoxycarbonyl aniline (619-45-4) → C26H31N3O2 (133308-01-7)

Guidance literature:

With triethylamine; In ethanol; for 3h; Heating;

Reference yield:

2,3-cyclopentano-3,4-dihydro-5H-4-spirocyclopentano-1,5-benzodiazepine (41526-78-7) → C26H31N3O2 (133308-01-7)

Guidance literature:

Multi-step reaction with 2 steps

1: 1) NaOEt / 1) EtOH, RT, 30 min, 2) 80 deg C, 2h

2: 60 percent / NEt₃ / ethanol / 3 h / Heating

With sodium ethanolate; triethylamine; In ethanol;

upstream raw materials:

9-(2-bromoethyl)-2,3,9,10a-tetrahydrospiro(benzocyclopenta<1.4>diazepine-10(1H),1'-cyclopentane)

4-methoxycarbonyl aniline

2,3-cyclopentano-3,4-dihydro-5H-4-spirocyclopentano-1,5-benzodiazepine

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