(R)-(2-Oxo-2,3,4,5-tetrahydro-1H-benzo[b]azepin-3-yl)-carbamic acid tert-butyl ester

Base Information

• Chemical Name: (R)-(2-Oxo-2,3,4,5-tetrahydro-1H-benzo[b]azepin-3-yl)-carbamic acid tert-butyl ester
• CAS No.: 145485-03-6
• Molecular Formula: C₁₅H₂₀N₂O₃
• Molecular Weight: 276.335
• Hs Code.: 2933990090
• DSSTox Substance ID: DTXSID90448538
• Wikidata: Q82267582
• Mol file: 145485-03-6.mol

Synonyms:145485-03-6;(R)-(2-Oxo-2,3,4,5-tetrahydro-1H-benzo[b]azepin-3-yl)-carbamic acid tert-butyl ester;(R)-tert-Butyl (2-oxo-2,3,4,5-tetrahydro-1H-benzo[b]azepin-3-yl)carbamate;tert-butyl N-[(3R)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]carbamate;(R)(2-OXO-2,3,4,5-TETRAHYDRO-1H-BENZO[B]AZEPIN-3-YL)-CARBAMIC ACID TERT-BUTYL ESTER;Carbamic acid, N-[(3R)-2,3,4,5-tetrahydro-2-oxo-1H-1-benzazepin-3-yl]-, 1,1-dimethylethyl ester;SCHEMBL1269022;DTXSID90448538;AKOS015994961;BS-44263;J-502105;(R)-tert-Butyl(2-oxo-2,3,4,5-tetrahydro-1H-benzo[b]azepin-3-yl)carbamate;3(R)-t-Butoxycarbonylamino-2,3,4,5-tetrahydro-1H-1-benzazepin-2-one;((R)-2-oxo-2,3,4,5-tetrahydro-1H-benzo[b]azepin-3-yl)-carbamic acid tert-butyl ester;tert-butyl (R)-(2-oxo-2,3,4,5-tetrahydro-1H-benzo[b]azepin-3-yl)carbamate;tert-Butyl [(3R)-2-oxo-2,3,4,5-tetrahydro-1H-1-benzazepin-3-yl]carbamate

Chemical Property of (R)-(2-Oxo-2,3,4,5-tetrahydro-1H-benzo[b]azepin-3-yl)-carbamic acid tert-butyl ester

Chemical Property:

• Vapor Pressure: 0mmHg at 25°C
• Refractive Index: 1.556
• Boiling Point: 472.454°C at 760 mmHg
• Flash Point: 239.532°C
• PSA: 67.43000
• Density: 1.175g/cm³
• LogP: 2.99350
• Storage Temp.: 2-8°C
• XLogP3: 2.3
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 276.14739250
• Heavy Atom Count: 20
• Complexity: 376

Purity/Quality:

97% ^*data from raw suppliers

(r)-(2-oxo-2,3,4,5-Tetrahydro-1h-benzo[b]azepin-3-yl)-carbamicacidtert-butylester ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)(C)OC(=O)NC1CCC2=CC=CC=C2NC1=O
• Isomeric SMILES: CC(C)(C)OC(=O)N[C@@H]1CCC2=CC=CC=C2NC1=O

Technology Process of (R)-(2-Oxo-2,3,4,5-tetrahydro-1H-benzo[b]azepin-3-yl)-carbamic acid tert-butyl ester

There total 6 articles about (R)-(2-Oxo-2,3,4,5-tetrahydro-1H-benzo[b]azepin-3-yl)-carbamic acid tert-butyl 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:

(2-Oxo-2,5-dihydro-1H-benzo[b]azepin-3-yl)-carbamic acid tert-butyl ester (156247-60-8) → ((R)-2-oxo-2,3,4,5-tetrahydro-1H-benzo[b]azepin-3-yl)carbamic acid tert-butyl ester (145485-03-6) + (S)-tert-butyl (2-oxo-2,3,4,5-tetrahydro-1H-benzo[b]azepin-3-yl)carbamate (156247-61-9)

Guidance literature:

With hydrogen; RuCl₂[(S)-BINAP]; In ethanol; at 60 ℃; under 2585.7 Torr; Yield given. Yields of byproduct given. Title compound not separated from byproducts;

DOI:10.1016/S0040-4039(00)76874-2

Reference yield:

di-tert-butyl dicarbonate (24424-99-5) + 3-amino-1,3,4,5-tetrahydro-2H-1-benzazepin-2-one (86499-35-6) → ((R)-2-oxo-2,3,4,5-tetrahydro-1H-benzo[b]azepin-3-yl)carbamic acid tert-butyl ester (145485-03-6)

Guidance literature:

In dichloromethane;

Reference yield:

2,3,4,5-tetrahydro-1H-1-benzo[b]azepin-2-one (4424-80-0) → ((R)-2-oxo-2,3,4,5-tetrahydro-1H-benzo[b]azepin-3-yl)carbamic acid tert-butyl ester (145485-03-6)

Guidance literature:

Multi-step reaction with 5 steps

1: 95 percent / TMSCl, NaI, I₂, TMEDA / acetonitrile / -15 °C

2: 95 percent / NaN₃ / dimethylformamide / 8 h / 25 °C

3: 1.) KOtBu; 2.) sat. NH₄Cl

4: DMAP

5: H₂ / (R)-BINAP RuCl₂ / methanol / 60 °C / 2068.6 Torr

With dmap; chloro-trimethyl-silane; sodium azide; N,N,N,N,-tetramethylethylenediamine; potassium tert-butylate; hydrogen; iodine; ammonium chloride; sodium iodide; RuCl₂[(R)-BINAP]; In methanol; N,N-dimethyl-formamide; acetonitrile;

DOI:10.1016/S0040-4039(00)76874-2

upstream raw materials:

(2-Oxo-2,5-dihydro-1H-benzo[b]azepin-3-yl)-carbamic acid tert-butyl ester

2,3,4,5-tetrahydro-1H-1-benzo[b]azepin-2-one

3-azido-2,3,4,5-tetrahydro-2-oxo-1 H-1-benzazepine

3-iodo-1,3,4,5-tetrahydro-2H-1-benzazepin-2-one

Downstream raw materials:

4-chloro-N-[1-[[(4R)-5,6-dihydro-4H-imidazo[1,2-a][1]benzazepin-4-yl]carbamoyl]cyclopropyl]benzamide hydrochloride

4-chloro-N-[1-[[(4R)-5,6-dihydro-4H-imidazo[1,2-a][1]benzazepin-4-yl]carbamoyl]cyclopropyl]benzamide 4-methylbenzenesulfonic acid salt

benzyl N-((4R)-1-methyl-5,6-dihydro-4H-imidazo[1,2-a][1]benzazepin-4-yl)carbamate

benzyl N-((4S)-1-methyl-5,6-dihydro-4H-imidazo[1,2-a][1]benzazepin-4-yl)carbamate

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