3-benzoyl-4H,5H,6H-cyclopenta[b]thiophen-2-amine

Base Information

• Chemical Name: 3-benzoyl-4H,5H,6H-cyclopenta[b]thiophen-2-amine
• CAS No.: 40312-29-6
• Molecular Formula: C14H13NOS
• Molecular Weight: 243.329
• ChEMBL ID: CHEMBL302193
• DSSTox Substance ID: DTXSID70557854
• Nikkaji Number: J1.385.100J
• Wikidata: Q82439898
• Mol file: 40312-29-6.mol

Synonyms:3-benzoyl-4H,5H,6H-cyclopenta[b]thiophen-2-amine;40312-29-6;2-Amino-3-benzoyl-5,6-dihydro-4H-cyclopenta[b]thiophene;(2-amino-5,6-dihydro-4H-cyclopenta[b]thiophen-3-yl)-phenylmethanone;SCHEMBL136108;CHEMBL302193;DTXSID70557854;AKOS014690406;CS-0224207;EN300-118240;G59959;Z1259205366;(2-Amino-5,6-dihydro-4H-cyclopenta[b]thiophen-3-yl)(phenyl)methanone;(2-Amino-5,6-dihydro-4H-cyclopenta[b]thiophen-3-yl)-phenyl-methanone

Chemical Property of 3-benzoyl-4H,5H,6H-cyclopenta[b]thiophen-2-amine

Chemical Property:

• Melting Point: 131-135 °C(Solv: ethanol (64-17-5); water (7732-18-5))
• Boiling Point: 492.8±45.0 °C(Predicted)
• PKA: -0.59±0.20(Predicted)
• PSA: 71.33000
• Density: 1.291±0.06 g/cm3(Predicted)
• LogP: 3.63120
• XLogP3: 3.8
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 243.07178521
• Heavy Atom Count: 17
• Complexity: 301

Purity/Quality:

99% ^*data from raw suppliers

3-Benzoyl-4H,5H,6H-cyclopenta[B]thiophen-2-amine ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1CC2=C(C1)SC(=C2C(=O)C3=CC=CC=C3)N

Technology Process of 3-benzoyl-4H,5H,6H-cyclopenta[b]thiophen-2-amine

There total 3 articles about 3-benzoyl-4H,5H,6H-cyclopenta[b]thiophen-2-amine 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%

Benzoylacetonitrile (614-16-4) + cyclopentanone (120-92-3) → 2-Amino-3-benzoyl-cyclopentathiophen (40312-29-6)

Guidance literature:

With morpholine; sulfur; In ethanol; at 90 ℃; for 2h;

Reference yield: 29.0%

→ 2-Amino-3-benzoyl-cyclopentathiophen (40312-29-6)

Guidance literature:

Reference yield:

α-bromoacetophenone (70-11-1) → 2-Amino-3-benzoyl-cyclopentathiophen (40312-29-6)

Guidance literature:

Multi-step reaction with 2 steps

1: ethanol; H₂O / 2 h / 20 °C

2: 40 percent / sulfur; morpholine / ethanol / 1 h / 70 °C

With morpholine; sulfur; In ethanol; water; 1: Substitution / 2: Cyclization;

DOI:10.1016/S0960-894X(00)00379-6

upstream raw materials:

Benzoylacetonitrile

cyclopentanone

α-bromoacetophenone

Downstream raw materials:

3-Benzoyl-2-isothiocyanato-cyclopentathiophen

C₂₁H₁₉NO₃S₂

C₁₆H₁₅NO₂S

C₂₁H₂₁NO₂S

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