2-Amino-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

Base Information

• Chemical Name: 2-Amino-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• CAS No.: 95211-68-0
• Molecular Formula: C10H14N2OS
• Molecular Weight: 210.3
• Hs Code.: 29349990
• European Community (EC) Number: 856-910-0
• DSSTox Substance ID: DTXSID30386086
• ChEMBL ID: CHEMBL1391491
• Mol file: 95211-68-0.mol

Synonyms:95211-68-0;2-amino-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide;2-Amino-6-methyl-4,5,6,7-tetrahydro-benzo[b]thiophene-3-carboxylic acid amide;2-amino-6-methyl-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxamide;MFCD00617279;2-amino-6-methyl-4,5,6,7-tetrahydrobenzothiophene-3-carboxamide;CBMicro_024413;Cambridge id 5561176;Oprea1_518231;Oprea1_705682;MLS000106727;SCHEMBL1718839;CHEMBL1391491;DTXSID30386086;HMS1673M16;HMS2436K22;BBL008391;Benzo[b]thiophene-3-carboxamide,2-amino-4,5,6,7-tetrahydro-6-methyl-;CCG-11703;STK143782;AKOS000115559;AKOS016036844;AB06545;NCGC00076503-02;AS-72872;SMR000111103;SY062906;BIM-0024365.P001;BB 0245682;CS-0070152;FT-0642299;EN300-02288;AB00089247-01;A845232;AG-690/09665050;J-508002;BRD-A77809604-001-06-6;Z56891316;F0863-0280;(6s)-2-amino-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide;2-Amino-6-methyl-4,5,6,7-tetrahydro-benzo[b ]thiophene-3-carboxylic acid amide;2-amino-6-methyl-4,5,6,7-tetrahydro-benzo[b]thiophene-3-carboxylic acid amide, AldrichCPR

Chemical Property of 2-Amino-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

Chemical Property:

• Vapor Pressure: 0.000114mmHg at 25°C
• Melting Point: 177-181℃
• Refractive Index: 1.629
• Boiling Point: 336.143 °C at 760 mmHg
• PKA: 15.70±0.40(Predicted)
• Flash Point: 157.094 °C
• PSA: 97.35000
• Density: 1.261 g/cm³
• LogP: 2.83550
• Storage Temp.: Keep in dark place,Inert atmosphere,Room temperature
• XLogP3: 2.3
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 210.08268425
• Heavy Atom Count: 14
• Complexity: 246

Purity/Quality:

97% ^*data from raw suppliers

2-amino-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi,T
• Statements: 25-36/37/38
• Safety Statements: 45-36/37/39-26

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1CCC2=C(C1)SC(=C2C(=O)N)N

Technology Process of 2-Amino-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

There total 1 articles about 2-Amino-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide 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: 51.0%

1-methylcyclohexan-4-one (589-92-4) + cyanoacetic acid amide (107-91-5) → 2-amino-6-methyl-4,5,6,7-tetrahydrobenzothiophene-3-carboxamide (95211-68-0)

Guidance literature:

With morpholine; sulfur; In ethanol; Reflux;

DOI:10.1016/j.bmc.2009.03.061

Reference yield: 65.0%

2-amino-6-methyl-4,5,6,7-tetrahydrobenzothiophene-3-carboxamide (95211-68-0) + 2-nitrobenzyl chloride (610-14-0) → 6-methyl-2-{[(2-nitrophenyl)carbonyl]amino}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (354542-05-5)

Guidance literature:

With pyridine; at 25 ℃; for 16h;

DOI:10.1016/j.bmc.2009.03.061

Reference yield: 63.0%

4-nitrobenzeneacetic acid (104-03-0) + 2-amino-6-methyl-4,5,6,7-tetrahydrobenzothiophene-3-carboxamide (95211-68-0) → 6-methyl-2-[2-(4-nitro-phenyl)-acetylamino]-4,5,6,7-tetrahydro-benzo[b]thiophene-3-carboxylic acid amide

Guidance literature:

2-amino-6-methyl-4,5,6,7-tetrahydrobenzothiophene-3-carboxamide; With pyridine; phosphorus trichloride; at -25 ℃; for 0.333333h;

4-nitrobenzeneacetic acid; at -25 - 20 ℃; for 12h;

upstream raw materials:

1-methylcyclohexan-4-one

cyanoacetic acid amide

Downstream raw materials:

7-methyl-5,6,7,8-tetrahydrobenzothieno<2,3-d>pyrimidine-4-one

4-chloro-7-methyl-5,6,7,8-tetrahydrobenzothieno<2,3-b>pyrimidine

4-hydrazino-7-methyl-5,6,7,8-tetrahydrobenzothieno<2,3-d>pyrimidine

N-[1-(4-Chloro-phenyl)-meth-(E)-ylidene]-N'-(7-methyl-5,6,7,8-tetrahydro-benzo[4,5]thieno[2,3-d]pyrimidin-4-yl)-hydrazine

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