Propan-2-yl 2-amino-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

Base Information

• Chemical Name: Propan-2-yl 2-amino-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• CAS No.: 329222-97-1
• Molecular Formula: C₁₃H₁₉NO₂S
• Molecular Weight: 253.365
• DSSTox Substance ID: DTXSID101134904
• ChEMBL ID: CHEMBL1378751
• Mol file: 329222-97-1.mol

Synonyms:329222-97-1;propan-2-yl 2-amino-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;2-Amino-6-methyl-4,5,6,7-tetrahydro-benzo[b]thiophene-3-carboxylic acid isopropyl ester;MLS000527030;TimTec1_000626;Oprea1_045867;Oprea1_807324;SCHEMBL3914470;CHEMBL1378751;PMEGAOJOWAZQLA-UHFFFAOYSA-N;DTXSID101134904;HMS1535M10;HMS2163L09;HMS3319J18;STK442733;AKOS000579352;AKOS016050664;SMR000117504;CS-0219918;EN300-05316;AG-690/36932126;Z56914834;1-Methylethyl 2-amino-4,5,6,7-tetrahydro-6-methylbenzo[b]thiophene-3-carboxylate;2-AMINO-6-ME-4,5,6,7-4H-BENZO(B)THIOPHENE-3-CARBOXYLIC ACID ISOPROPYL ESTER;isopropyl 2-amino-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;isopropyl 2-amino-6-methyl-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylate;Propan-2-yl-2-amino-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;propan-2-yl2-amino-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

Chemical Property of Propan-2-yl 2-amino-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

Chemical Property:

• XLogP3: 4.1
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 253.11365002
• Heavy Atom Count: 17
• Complexity: 295

Purity/Quality:

99% ^*data from raw suppliers

Propan-2-yl2-amino-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

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

Technology Process of Propan-2-yl 2-amino-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

There total 1 articles about Propan-2-yl 2-amino-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-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: 98.0%

isopropyl cyanoacetate (13361-30-3) + 1-methylcyclohexan-4-one (589-92-4) → 2-amino-6-methyl-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylic acid isopropyl ester (329222-97-1)

Guidance literature:

With morpholine; sulfur; In isopropyl alcohol; at 50 ℃;

DOI:10.7554/eLife.34711

upstream raw materials:

isopropyl cyanoacetate

1-methylcyclohexan-4-one