Ethyl 2-amino-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylate

Base Information

• Chemical Name: Ethyl 2-amino-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylate
• CAS No.: 4506-71-2
• Molecular Formula: C11H15NO2S
• Molecular Weight: 225.312
• Hs Code.: 29339900
• European Community (EC) Number: 224-823-1
• NSC Number: 99005
• DSSTox Substance ID: DTXSID60196372
• Nikkaji Number: J202J
• Wikidata: Q72472652
• ChEMBL ID: CHEMBL338479
• Mol file: 4506-71-2.mol

Synonyms:4506-71-2;Ethyl 2-amino-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylate;Ethyl 2-amino-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;Ethyl 2-amino-4,5,6,7-tetrahydrobenzo(b)thiophene-3-carboxylate;MFCD00005862;2-Amino-4,5,6,7-tetrahydro-benzo[b]thiophene-3-carboxylic acid ethyl ester;NSC99005;ethyl 2-amino-4,5,6,7-tetrahydrobenzothiophene-3-carboxylate;NSC 99005;CHEMBL338479;EINECS 224-823-1;2-Amino-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylic Acid Ethyl Ester;Benzo[b]thiophene-3-carboxylic acid, 2-amino-4,5,6,7-tetrahydro-, ethyl ester;2-Amino-3-carbethoxy-4,5-tetramethylenethiophene;ethyl2-amino-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylate;Benzo(b)thiophene-3-carboxylic acid, 2-amino-4,5,6,7-tetrahydro-, ethyl ester;Maybridge1_003467;methylaminotetrahydrobenzothiophenecarboxylate;NCIOpen2_006663;Oprea1_038403;Oprea1_385635;CBDivE_002175;MLS000052973;BIDD:GT0558;SCHEMBL133642;CDYVTVLXEWMCHU-UHFFFAOYSA-;HMS551F13;DTXSID60196372;HMS2383J08;AMY19762;BCP06404;BBL008130;BDBM50202527;NSC-99005;STK078621;AKOS000103701;CCG-241304;2-MEtene-3-quinuclidinone HCl dihydrate;SMR000068930;SY013817;BB 0217945;CS-0028339;FT-0635332;EN300-03921;11L-717;AE-641/01968005;J-507811;J-520690;J-640136;J-800140;2-Amino-3-ethoxycarbonyl-4,5-tetramethylenethiophene;Z56846823;F1443-4671;Benzo[b]thiophene-3-carboxylic acid,5,6,7-tetrahydro-, ethyl ester;ethyl 2-amino-4, 5, 6, 7-tetrahydrobenzothiophene-3-carboxylate;ethyl 2-amino-4,5,6,7-tetrahydro-1-benzo[b]thiophene-3-carboxylate;Ethyl 2-amino-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate #;ethyl 2-amino-4,5,6,7-tetrahydrobenzo(b)-thiophene-3-carboxylate;ethyl-2-amino-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylate;2-Amino-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylic acid ethyl;2-Amino-4,5,6,7-tetrahydrobenzothiophene-3-carboxylic acid ethyl ester;Ethyl 2-amino-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylate, 97%;{Benzo[b]thiophene-3-carboxylic} acid, 2-amino-4,5,6,7-tetrahydro-, ethyl ester;3-Benzo[b]thiophenecarboxylic acid, 2-amino-4,5,6,7-hexahydro-, ethyl ester;Benzo[b]thiophene-3-carboxylicacid,2-amino-4,5,6,7-tetrahydro-,methyl ester

Chemical Property of Ethyl 2-amino-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylate

Chemical Property:

• Appearance/Colour: yellow fine crystalline powder
• Melting Point: 114-116 °C(lit.)
• Boiling Point: 407.5 °C at 760 mmHg
• PKA: 0.53±0.20(Predicted)
• Flash Point: 200.3 °C
• PSA: 80.56000
• Density: 1.235 g/cm³
• LogP: 2.96700
• Storage Temp.: Keep in dark place,Inert atmosphere,Store in freezer, under -20°C
• XLogP3: 3.3
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 225.08234989
• Heavy Atom Count: 15
• Complexity: 247

Purity/Quality:

98% ^*data from raw suppliers

Ethyl2-Amino-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xn
• Hazard Codes: Xn,Xi
• Statements: 36/37/38-22
• Safety Statements: 36/37/39-26-22

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCOC(=O)C1=C(SC2=C1CCCC2)N
• Uses: Ethyl 2-amino-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylate was used in the preparation of:thienopyrimidine derivativesazo dyesN-(3-ethoxycarbonyl-4,5,6,7-tetrahydrobenzo[b]thien-2-yl)-2-aryl hydrazono-3-oxobutanamide derivativestetrahydrobenzo[b]thiophene dyes

Technology Process of Ethyl 2-amino-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylate

There total 13 articles about Ethyl 2-amino-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylate 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: 97.0%

ethyl 2-cyano-2-cyclohexylideneacetate (6802-76-2) → ethyl 2-amino-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylate (4506-71-2)

Guidance literature:

With diethylamine; In ethanol; for 0.666667h; Ambient temperature;

Reference yield: 97.0%

→ ethyl 2-amino-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylate (4506-71-2)

Guidance literature:

Reference yield: 89.0%

→ 3-benzyl-6,7-dihydro-2-(3,4,5-trimethoxyphenyl)-3H,5H-benzo[4,5]thieno[2,3-d]pyrimidine-4,8-dione (845514-28-5) + ethyl 2-amino-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylate (4506-71-2)

Guidance literature:

upstream raw materials:

4-cyclohexen-1-ylmorpholine

ethyl 2-cyanoacetate

ethyl 2-cyano-2-cyclohexylideneacetate

cyclohexanone

Downstream raw materials:

3-phenyl-2-p-tolyl-5,6,7,8-tetrahydro-3H-benzo[4,5]thieno[2,3-d]pyrimidin-4-one

2-anilino-3-nitro-5,6,7,8-tetrahydro-1H-benzo[4,5]thieno[2,3-b]pyridin-4-one

4-{[3-(ethoxycarbonyl)-4,5,6,7-tetrahydrobenzo[b]thiophen-2-yl]amino}-4-oxobutanoic acid

2-styryl-4-hydroxy-5,6,7,8-tetrahydrobenzothieno<2,3-d>pyrimidine

Refernces

• 1、 -. "Preparation method and application of tetrahydrobenzothiophene compound and pharmaceutical composition". Paragraph 0043-0045; 0052-0054; 0061-0063; 0070-0072; .... . Retrieved 2021/10/16.
• 2、 -. "Tetrahydro benzothiophene derivative and application thereof to preparation of glycogen synthase kinase 3 beta inhibitor". Paragraph 0071; 0072; 0073. . Retrieved 2017/10/25.