2-Amino-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide

Base Information

• Chemical Name: 2-Amino-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide
• CAS No.: 40106-15-8
• Molecular Formula: C11H16N2OS
• Molecular Weight: 224.327
• Hs Code.: 2934999090
• DSSTox Substance ID: DTXSID20387345
• Wikidata: Q82181462
• ChEMBL ID: CHEMBL1673221
• Mol file: 40106-15-8.mol

Synonyms:2-amino-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide;40106-15-8;2-Amino-4,5,6,7,8,9-hexahydrocycloocta-[b]thiophene-3-carboxamide;2-amino-4H,5H,6H,7H,8H,9H-cycloocta[b]thiophene-3-carboxamide;CBMicro_018225;Oprea1_796880;CHEMBL1673221;DTXSID20387345;XZCZLVCNYYVFKH-UHFFFAOYSA-N;BBL014027;CCG-14228;MFCD01114968;STK347080;AKOS000145265;VS-04124;BIM-0018118.P001;CS-0130628;EN300-2088763;AH-262/31954026;SR-01000228603;SR-01000228603-1

Chemical Property of 2-Amino-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide

Chemical Property:

• Vapor Pressure: 1.93E-05mmHg at 25°C
• Boiling Point: 362.5oC at 760 mmHg
• Flash Point: 173oC
• PSA: 97.35000
• Density: 1.231g/cm3
• LogP: 3.36970
• XLogP3: 3
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 224.09833431
• Heavy Atom Count: 15
• Complexity: 247

Purity/Quality:

98%min ^*data from raw suppliers

2-Amino-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1CCCC2=C(CC1)C(=C(S2)N)C(=O)N

Technology Process of 2-Amino-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide

There total 5 articles about 2-Amino-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-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: 54.0%

2-amino-4,5,6,7,8,9-hexahydrocyclooctathiophene-3-carbonitrile (40106-14-7) → 2-amino-4,5,6,7,8,9-hexahydrocycloocta[4,5]thiophene-3-carboxamide (40106-15-8)

Guidance literature:

With sulfuric acid; at 20 ℃; for 12h;

DOI:10.1016/j.ejmech.2014.02.028

Reference yield: 52.0%

cycloactanone (502-49-8) + cyanoacetic acid amide (107-91-5) → 2-amino-4,5,6,7,8,9-hexahydrocycloocta[4,5]thiophene-3-carboxamide (40106-15-8)

Guidance literature:

With sulfur; diethylamine; In ethanol; at 20 ℃;

DOI:10.1021/jm400405z

Reference yield:

cycloactanone (502-49-8) → 2-amino-4,5,6,7,8,9-hexahydrocycloocta[4,5]thiophene-3-carboxamide (40106-15-8)

Guidance literature:

Multi-step reaction with 2 steps

1: sulfur; triethylamine / N,N-dimethyl-formamide / 20 °C

2: sulfuric acid

With sulfur; sulfuric acid; triethylamine; In N,N-dimethyl-formamide;

DOI:10.1016/j.bmcl.2011.04.080

upstream raw materials:

cycloactanone

2-amino-4,5,6,7,8,9-hexahydrocyclooctathiophene-3-carbonitrile

cyanoacetic acid amide

α-cyano-α-cyclooctylideneacetamide

Downstream raw materials:

2-phenyl-2,3,5,6,7,8,9,10-octahydro-1H-cycloocta[4,5]thieno[2,3-d][1,3,2]diazaborinin-4-one

2-phenyl-5,6,7,8,9,10-hexahydro-3H-cycloocta[4,5]thieno[2,3-d]pyrimidin-4-one

2-(4-dimethylaminophenyl)-4-(2-phenylethylamino)-5,6,7,8,9,10-hexahydrocycloocta[4,5]thieno[2,3-d]pyrimidine

4-(ethylamino)-2-(2-nitrophenyl)-5,6,7,8,9,10-hexahydrocycloocta[4,5]thieno[2,3-d]pyrimidine

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