1-(tert-Butoxycarbonyl)indoline-3-carboxylic acid

Base Information

• Chemical Name: 1-(tert-Butoxycarbonyl)indoline-3-carboxylic acid
• CAS No.: 177201-79-5
• Molecular Formula: C₁₄H₁₇NO₄
• Molecular Weight: 263.293
• Hs Code.: 2933990090
• European Community (EC) Number: 837-554-5
• DSSTox Substance ID: DTXSID80599285
• Mol file: 177201-79-5.mol

Synonyms:177201-79-5;1-(tert-Butoxycarbonyl)indoline-3-carboxylic acid;1-BOC-2,3-DIHYDRO-INDOLE-3-CARBOXYLIC ACID;C14H17NO4;1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydroindole-3-carboxylic acid;1H-Indole-1,3-dicarboxylic acid, 2,3-dihydro-, 1-(1,1-dimethylethyl) ester;1-[(tert-butoxy)carbonyl]-2,3-dihydro-1H-indole-3-carboxylic acid;1-(TERT-BUTOXYCARBONYL)-2,3-DIHYDROINDOLE-3-CARBOXYLIC ACID;1-(tert-Butoxycarbonyl)indoline-3-carboxylicacid;SCHEMBL3406623;DTXSID80599285;MVCIMEGPCAVHOK-UHFFFAOYSA-N;2,3-dihydro-indole-1,3-dicarboxylic acid 1-tert-butyl ester;AB6479;MFCD08059283;AKOS015998091;SB34314;AS-44772;DB-065181;AM20120461;CS-0082134;EN300-107181;1-BOC-2,3-DIHYDRO-INDOLE-3-CARBOXYLICACID;1-(tert-butoxycarbonyl)indoline-3(R,S)carboxylic acid;1-(Tert-butoxycarbonyl)indoline-3(R,S)-carboxylic acid;F9994-0707;Z1413701185;1-(tert-Butoxycarbonyl)-2,3-dihydro-1H-indole-3-carboxylic acid

Chemical Property of 1-(tert-Butoxycarbonyl)indoline-3-carboxylic acid

Chemical Property:

• PSA: 66.84000
• LogP: 2.67490
• Storage Temp.: 2-8°C
• XLogP3: 1.9
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 263.11575802
• Heavy Atom Count: 19
• Complexity: 374

Purity/Quality:

97% ^*data from raw suppliers

1-Boc-2,3-dihydro-indole-3-carboxylic acid ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)(C)OC(=O)N1CC(C2=CC=CC=C21)C(=O)O
• Uses: 1-(tert-Butoxycarbonyl)indoline-3-carboxylic acid is used to prepare benzopyranyl indoline analogs as cardioselective anti-ischemic ATP-sensitive potassium channel openers. It is also used in the synthesis of 1,2,3,4-tetrahydroisoquinoline derivatives as potent and selective M2 muscarinic receptor antagonists.

Technology Process of 1-(tert-Butoxycarbonyl)indoline-3-carboxylic acid

There total 4 articles about 1-(tert-Butoxycarbonyl)indoline-3-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: 84.0%

methyl 1-(tert-butoxycarbonyl)indoline-3-carboxylate (528862-00-2) → 2,3-dihydro-indole-1,3-dicarboxylic acid 1-tert-butyl ester (177201-79-5)

Guidance literature:

methyl 1-(tert-butoxycarbonyl)indoline-3-carboxylate; With lithium hydroxide monohydrate; water; In tetrahydrofuran; methanol; at 25 ℃;

With hydrogenchloride; In water; Acidic aqueous solution;

Reference yield:

3-methoxycarbonylindole (942-24-5) → 2,3-dihydro-indole-1,3-dicarboxylic acid 1-tert-butyl ester (177201-79-5)

Guidance literature:

Multi-step reaction with 3 steps

1: sodium hydride / tetrahydrofuran / Cooling with ice

2: hydrogen / 5%-palladium/activated carbon / methanol; ethyl acetate / 72 h / 3102.97 Torr

3: lithium hydroxide monohydrate; water / tetrahydrofuran; methanol / 25 °C

With lithium hydroxide monohydrate; water; hydrogen; sodium hydride; 5%-palladium/activated carbon; In tetrahydrofuran; methanol; ethyl acetate;

Reference yield:

di-tert-butyl dicarbonate (24424-99-5) → 2,3-dihydro-indole-1,3-dicarboxylic acid 1-tert-butyl ester (177201-79-5)

Guidance literature:

Multi-step reaction with 3 steps

1: sodium hydride / tetrahydrofuran / Cooling with ice

2: hydrogen / 5%-palladium/activated carbon / methanol; ethyl acetate / 72 h / 3102.97 Torr

3: lithium hydroxide monohydrate; water / tetrahydrofuran; methanol / 25 °C

With lithium hydroxide monohydrate; water; hydrogen; sodium hydride; 5%-palladium/activated carbon; In tetrahydrofuran; methanol; ethyl acetate;

upstream raw materials:

methyl 1-(tert-butoxycarbonyl)indoline-3-carboxylate

3-methoxycarbonylindole

di-tert-butyl dicarbonate

Downstream raw materials:

3-amino-2,3-dihydro-indole-1-carboxylic acid tert-butyl ester

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