2-amino-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide

Base Information

• Chemical Name: 2-amino-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
• CAS No.: 40106-12-5
• Molecular Formula: C10H14N2OS
• Molecular Weight: 210.3
• Hs Code.: 2934999090
• European Community (EC) Number: 686-963-3
• NSC Number: 727447
• DSSTox Substance ID: DTXSID30388186
• Wikidata: Q82182959
• ChEMBL ID: CHEMBL1493884
• Mol file: 40106-12-5.mol

Synonyms:NSC 727447;NSC-727447;NSC727447

Chemical Property of 2-amino-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide

Chemical Property:

• Vapor Pressure: 5.38E-05mmHg at 25°C
• Boiling Point: 347.5°Cat760mmHg
• Flash Point: 163.9°C
• PSA: 97.35000
• Density: 1.278g/cm³
• LogP: 2.97960
• Storage Temp.: room temp
• Solubility.: DMSO: >10mg/mL
• XLogP3: 2.5
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 210.08268425
• Heavy Atom Count: 14
• Complexity: 234

Purity/Quality:

98%Min ^*data from raw suppliers

NSC727447 ≥98% (HPLC) ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xn
• Statements: 22

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: C1CCC2=C(CC1)SC(=C2C(=O)N)N

Technology Process of 2-amino-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide

There total 3 articles about 2-amino-5,6,7,8-tetrahydro-4H-cyclohepta[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: 80.0%

cyanoacetic acid amide (107-91-5) + cycloheptanone (502-42-1) → 2-amino-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide (40106-12-5)

Guidance literature:

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

DOI:10.1021/jm400405z

Reference yield: 43.0%

2-amino-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carbonitrile (23917-22-8) → 2-amino-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide (40106-12-5)

Guidance literature:

With PPA; phosphoric acid; at 110 - 120 ℃; for 5h;

DOI:10.1002/ardp.19813140213

Reference yield:

→ 2-amino-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide (40106-12-5)

Guidance literature:

Verb. (IIc), α-Cyano-α-(cycloheptyliden)-acetamid, Schwefel, Diethylamin;

upstream raw materials:

2-amino-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carbonitrile

cyanoacetic acid amide

cycloheptanone

Downstream raw materials:

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

6,7,8,96,7,8,9-tetrahydro-5H-cyclohepta[4,5]thieno[2,3-d]pyrimidin-4(3H)-one-tetrahydro-5H-cyclohepta[4,5]thieno[2,3-d]pyrimidin-4(3H)-one

1,2-dihydro-3-methyl-1-oxo-cyclohepta(b)thieno[2,3-d]pyrimidine

4-chloro-6,7,8,9-tetrahydro-5H-cyclohepta[4,5]thieno[2,3- d]pyrimidine