Propyl 2-amino-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

Base Information

• Chemical Name: Propyl 2-amino-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• CAS No.: 302561-09-7
• Molecular Formula: C12H17 N O2 S
• Molecular Weight: 239.33
• Hs Code.: 2934999090
• European Community (EC) Number: 861-045-7
• DSSTox Substance ID: DTXSID90396227
• Nikkaji Number: J784.969I
• Wikidata: Q82196833
• Mol file: 302561-09-7.mol

Synonyms:propyl 2-amino-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;302561-09-7;TimTec1_005044;Oprea1_117330;DTXSID90396227;HMS1548F06;propyl 2-amino-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylate;BBL016121;MFCD00449584;STK348697;AKOS000304041;VS-05152;CS-0240307;FT-0715198;EN300-227691;4,5,6,7-Tetrahydro-2-aminobenzo[b]thiophene-3-carboxylic acid propyl ester;2-Amino-4,5,6,7-tetrahydro-benzo[b]thiophene-3-carboxylic acid propyl ester

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

Chemical Property:

• Vapor Pressure: 3.65E-07mmHg at 25°C
• Refractive Index: 1.585
• Boiling Point: 417°C at 760 mmHg
• PKA: 0.47±0.20(Predicted)
• Flash Point: 206°C
• PSA: 80.56000
• Density: 1.203g/cm³
• LogP: 3.35710
• XLogP3: 3.8
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 239.09799996
• Heavy Atom Count: 16
• Complexity: 259

Purity/Quality:

98%Min ^*data from raw suppliers

Propyl2-Amino-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xi

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCOC(=O)C1=C(SC2=C1CCCC2)N

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

There total 1 articles about Propyl 2-amino-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: 91.44%

cyanoacetic acid n-propyl ester (14447-15-5) + cyclohexanone (108-94-1,11119-77-0,9003-41-2,9075-99-4) → propyl 2-amino-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylate (302561-09-7)

Guidance literature:

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

DOI:10.1016/j.ejmech.2019.02.067

upstream raw materials:

cyanoacetic acid n-propyl ester

cyclohexanone