3-(Tert-butoxycarbonyl)-2,3,4,5-tetrahydro-1H-benzo[D]azepine-7-carboxylic acid

Base Information

• Chemical Name: 3-(Tert-butoxycarbonyl)-2,3,4,5-tetrahydro-1H-benzo[D]azepine-7-carboxylic acid
• CAS No.: 149353-73-1
• Molecular Formula: C16H21NO4
• Molecular Weight: 291.34200
• European Community (EC) Number: 831-619-1
• DSSTox Substance ID: DTXSID501142618
• Mol file: 149353-73-1.mol

Synonyms:149353-73-1;3-(TERT-BUTOXYCARBONYL)-2,3,4,5-TETRAHYDRO-1H-BENZO[D]AZEPINE-7-CARBOXYLIC ACID;3-[(tert-butoxy)carbonyl]-2,3,4,5-tetrahydro-1H-3-benzazepine-7-carboxylic acid;3-[(2-methylpropan-2-yl)oxycarbonyl]-1,2,4,5-tetrahydro-3-benzazepine-7-carboxylic acid;MFCD09264010;3-Boc-2,3,4,5-tetrahydro-1H-benzo-[d]azepine-7-carboxylic acid;3-BOC-2,3,4,5-TETRAHYDRO-1H-BENZO[D]AZEPINE-7-CARBOXYLIC ACID;CJOYUDHDAPSYRD-UHFFFAOYSA-N;3H-3-BENZAZEPINE-3,7-DICARBOXYLIC ACID, 1,2,4,5-TETRAHYDRO-, 3-(1,1-DIMETHYLETHYL) ESTER;SCHEMBL1789709;DTXSID501142618;3-tert-Butoxycarbonyl-1,2,4,5-tetrahydro-3-benzazepine-7-carboxylic acid;AKOS025289587;PB27996;AS-50614;SY098827;CS-0051579;EN300-173436;P10717;A884281;Z1505695839;3(tert-butoxycarbonyl)-2,3,4,5-tetrahydro-1H-benzo[d]azepine-7-carboxylic acid;3-(1,1-Dimethylethyl) 1,2,4,5-tetrahydro-3H-3-benzazepine-3,7-dicarboxylate;3-(TERT-BUTOXYCARBONYL)-1,2,4,5-TETRAHYDRO-3-BENZAZEPINE-7-CARBOXYLIC ACID;3-(tert-Butoxycarbonyl)-2,3,4,5-tetrahydro-1H-3-benzazepine-7-carboxylic acid;3-(TERT-BUTOXYCARBONYL)-2,3,4,5-TETRAHYDRO-1H-BENZO[D]AZEPINE-7-CARBOXYLICACID;3-{[(1,1-dimethylethyl)oxy]carbonyl}-2,3,4,5-tetrahydro-1H-3-benzazepine-7-carboxylic acid

Chemical Property of 3-(Tert-butoxycarbonyl)-2,3,4,5-tetrahydro-1H-benzo[D]azepine-7-carboxylic acid

Chemical Property:

• Boiling Point: 442.7±45.0 °C(Predicted)
• PKA: 4.40±0.20(Predicted)
• PSA: 66.84000
• Density: 1.190±0.06 g/cm3(Predicted)
• LogP: 2.65840
• XLogP3: 2.6
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 291.14705815
• Heavy Atom Count: 21
• Complexity: 402

Purity/Quality:

99%, ^*data from raw suppliers

3-[(tert-butoxy)carbonyl]-2,3,4,5-tetrahydro-1H-3-benzazepine-7-carboxylicacid ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)(C)OC(=O)N1CCC2=C(CC1)C=C(C=C2)C(=O)O

Technology Process of 3-(Tert-butoxycarbonyl)-2,3,4,5-tetrahydro-1H-benzo[D]azepine-7-carboxylic acid

There total 10 articles about 3-(Tert-butoxycarbonyl)-2,3,4,5-tetrahydro-1H-benzo[D]azepine-7-carboxylic acid 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: 100.0%

7-Acetyl-3-(tert-butyloxycarbonyl)-2,3,4,5-tetrahydro-1H-3-benzazepine (264264-31-5) → 3-(tert-butoxycarbonyl)-2,3,4,5-tetrahydro-1H-3-benzazepine-7-carboxylic acid (149353-73-1)

Guidance literature:

With water; bromine; sodium hydroxide; In 1,4-dioxane; at 0 ℃;

Reference yield: 65.0%

1-(7-cyano-1,2,4,5-tetrahydrobenzo[d]azepin-3-yl)ethanone (871501-42-7) + di-tert-butyl dicarbonate (24424-99-5) → 3-(tert-butoxycarbonyl)-2,3,4,5-tetrahydro-1H-3-benzazepine-7-carboxylic acid (149353-73-1)

Guidance literature:

1-(7-cyano-1,2,4,5-tetrahydrobenzo[d]azepin-3-yl)ethanone; With sodium hydroxide; ethanol; water; for 18h; Heating / reflux;

With hydrogenchloride; ethanol; water;

di-tert-butyl dicarbonate; With hydrogenchloride; sodium hydroxide; water; more than 3 stages;

Reference yield:

2,3,4,5-Tetrahydro-1H-3-benzazepine-7-carboxylic acid (175714-52-0) + di-tert-butyl dicarbonate (24424-99-5) → 3-(tert-butoxycarbonyl)-2,3,4,5-tetrahydro-1H-3-benzazepine-7-carboxylic acid (149353-73-1)

Guidance literature:

In tetrahydrofuran; sodium hydroxide; water;

upstream raw materials:

1,1-dimethylethyl 7-cyano-1,2,4,5-tetrahydro-3H-3-benzazepine-3-carboxylate

potassium hydrogensulfate

2,3,4,5-Tetrahydro-1H-3-benzazepine-7-carboxylic acid

di-tert-butyl dicarbonate

Downstream raw materials:

tert-butyl 7-(benzylcarbamoyl)-4,5-dihydro-1H-benzo[d]azepine-3(2H)-carboxylate

7-(1-benzylpiperidin-4-yl)methyl 3-tert-butyl-4,5-dihydro-1H-benzo[d]azepine-3,7(2H)-dicarboxylate

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