4,5-Dihydro-1H-1,5-methanobenzo[d]azepin-2(3H)-one

Base Information

• Chemical Name: 4,5-Dihydro-1H-1,5-methanobenzo[d]azepin-2(3H)-one
• CAS No.: 357426-13-2
• Molecular Formula: C11H11 N O
• Molecular Weight: 173.21100
• Hs Code.: 2933990090
• European Community (EC) Number: 609-171-1
• DSSTox Substance ID: DTXSID10435965
• Mol file: 357426-13-2.mol

Synonyms:357426-13-2;4,5-Dihydro-1H-1,5-methanobenzo[d]azepin-2(3H)-one;1,3,4,5-Tetrahydro-1,5-methano-2H-3-benzazepin-2-one;10-azatricyclo[6.3.1.02,7]dodeca-2,4,6-trien-9-one;1,3,4,5-tetrahydro-2H-1,5-methanobenzo[d]azepin-2-one;SCHEMBL4959088;ABBLOCKS B4081189;DTXSID10435965;DTPZUFKPINOVKL-UHFFFAOYSA-N;AKOS015891449;BS-49297;CS-0187907;FT-0650207;E75982;A924044;10-azatricyclo[6.3.1.0,dodeca-2,4,6-trien-9-one;1,3,4,5-Tetrahydro-2H-1,5-methano-3-benzazepin-2-one;9-oxo-10-aza-tricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene

Chemical Property of 4,5-Dihydro-1H-1,5-methanobenzo[d]azepin-2(3H)-one

Chemical Property:

• Vapor Pressure: 0mmHg at 25°C
• Boiling Point: 397.897oC at 760 mmHg
• Flash Point: 234.426oC
• PSA: 29.10000
• Density: 1.192g/cm3
• LogP: 1.71610
• XLogP3: 1.1
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 173.084063974
• Heavy Atom Count: 13
• Complexity: 238

Purity/Quality:

99.9% ^*data from raw suppliers

1,3,4,5-tetrahydro-2H-1,5-methanobenzo[d]azepin-2-one 95% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1C2CNC(=O)C1C3=CC=CC=C23

Technology Process of 4,5-Dihydro-1H-1,5-methanobenzo[d]azepin-2(3H)-one

There total 10 articles about 4,5-Dihydro-1H-1,5-methanobenzo[d]azepin-2(3H)-one 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: 72.0%

3-cyano-1H-indene-1-carboxylic acid methyl ester → 1,5-methano-2-oxo-2,3,4,5-tetrahydro-1H-3-benzazepine (357426-13-2)

Guidance literature:

With sodium chloride; sulfuric acid; hydrogen; sodium t-butanolate; In methanol; palladium; ethyl acetate;

Reference yield: 51.0%

methyl 3-cyano-3-(trimethylsilanyloxy)indan-1-carboxylate (357426-11-0) → 1,5-methano-2-oxo-2,3,4,5-tetrahydro-1H-3-benzazepine (357426-13-2)

Guidance literature:

methyl 3-cyano-3-(trimethylsilanyloxy)indan-1-carboxylate; With hydrogen; toluene-4-sulfonic acid; palladium hydroxide - carbon; water; In methanol; at 50 ℃; for 24h; under 2585.74 Torr;

With sodium t-butanolate; In methanol; for 2h; Heating;

DOI:10.1021/jo049122q

Reference yield:

methyl 3-(aminomethyl)indan-1-carboxylate (357426-12-1) → 1,5-methano-2-oxo-2,3,4,5-tetrahydro-1H-3-benzazepine (357426-13-2)

Guidance literature:

With sodium methylate; In methanol;

DOI:10.1080/00397910701771231

upstream raw materials:

3-[1,3]dioxolan-2-ylidene-3H-indene-1-carbonitrile

methyl 3-cyano-3-(trimethylsilanyloxy)indan-1-carboxylate

methyl 3-(aminomethyl)indan-1-carboxylate

3-oxoindan-1-carboxylic acid

Downstream raw materials:

1,5-methano-2,3,4,5-tetrahydro-1H-3-benzazepine p-toluenesulfonic acid salt