Dehydro silodosin

Base Information

• Chemical Name: Dehydro silodosin
• CAS No.: 175870-21-0
• Molecular Formula: C25H30F3N3O4
• Molecular Weight: 493.51900
• UNII: 6787MV7QU0
• DSSTox Substance ID: DTXSID20432445
• Wikidata: Q27264094
• Mol file: 175870-21-0.mol

Synonyms:Dehydro silodosin;175870-21-0;Dehydro silodosin, (-)-;KMD-3241;UNII-6787MV7QU0;6787MV7QU0;1-(3-hydroxypropyl)-5-[(2R)-2-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]propyl]indole-7-carboxamide;1H-Indole-7-carboxamide, 1-(3-hydroxypropyl)-5-((2R)-2-((2-(2-(2,2,2-trifluoroethoxy)phenoxy)ethyl)amino)propyl)-;1-(3-Hydroxypropyl)-5-[(2R)-2-[[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethyl]amino]propyl]-1H-indole-7-carboxamide;SCHEMBL6589007;DTXSID20432445;VICSLOHTZDWOFF-QGZVFWFLSA-N;Q27264094

Chemical Property of Dehydro silodosin

Chemical Property:

• Melting Point: 86-89°C
• Boiling Point: 650.2±55.0 °C(Predicted)
• PKA: 15.05±0.10(Predicted)
• PSA: 99.73000
• Density: 1.29±0.1 g/cm3(Predicted)
• LogP: 4.93840
• Storage Temp.: Refrigerator
• Solubility.: DMSO (Slightly), Methanol (Slightly)
• XLogP3: 3.5
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 13
• Exact Mass: 493.21884093
• Heavy Atom Count: 35
• Complexity: 654

Purity/Quality:

> 95% ^*data from raw suppliers

DehydroSilodosin ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(CC1=CC(=C2C(=C1)C=CN2CCCO)C(=O)N)NCCOC3=CC=CC=C3OCC(F)(F)F
• Isomeric SMILES: C[C@H](CC1=CC(=C2C(=C1)C=CN2CCCO)C(=O)N)NCCOC3=CC=CC=C3OCC(F)(F)F
• Uses: Dihydro Silodosin is an impurity of Silodosin (S465000). Dehydro Silodosin is an impurity of Silodosin (S465000).

Technology Process of Dehydro silodosin

There total 13 articles about Dehydro silodosin 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: 91.0%

C25H28F3N3O3 → 1-(3-hydroxypropyl)-5-(2-((2-(2-(2,2,2-trifluoroethoxy)phenoxy)ethyl)amino)propyl)-1H-indole-7-carboxamide (175870-21-0)

Guidance literature:

With water; dihydrogen peroxide; sodium hydroxide; In dimethyl sulfoxide; at 0 - 25 ℃;

DOI:10.1021/acs.jmedchem.5b02023

Reference yield:

1-(3-benzoyloxypropyl)-5-formyl-2,3-dihydroindole (350797-52-3) → 1-(3-hydroxypropyl)-5-(2-((2-(2-(2,2,2-trifluoroethoxy)phenoxy)ethyl)amino)propyl)-1H-indole-7-carboxamide (175870-21-0)

Guidance literature:

Multi-step reaction with 10 steps

1.1: ammonium acetate; acetic acid / 4 h / 80 °C

2.1: sodium tetrahydroborate / dichloromethane; methanol / 1 h / 0 - 25 °C

3.1: trichlorophosphate / 1 h / 0 °C / Inert atmosphere

3.2: 2 h / 0 - 80 °C / Inert atmosphere

4.1: 2,3-dicyano-5,6-dichloro-p-benzoquinone / ethyl acetate / 2 h / 25 °C

5.1: hydroxylamine hydrochloride; pyridine / tetrahydrofuran / 12 h / 70 °C

6.1: acetic anhydride / tetrahydrofuran / 24 h / 70 °C

7.1: hydrogen; palladium 10% on activated carbon / methanol; tetrahydrofuran / 48 h / 40 °C

8.1: sodium tris(acetoxy)borohydride / 1,2-dichloro-ethane / 12 h / 20 °C

9.1: sodium hydroxide; water / methanol / 2 h / 20 °C

10.1: sodium hydroxide; water; dihydrogen peroxide / dimethyl sulfoxide / 0 - 25 °C

With pyridine; sodium tetrahydroborate; palladium 10% on activated carbon; hydroxylamine hydrochloride; ammonium acetate; water; hydrogen; dihydrogen peroxide; acetic anhydride; sodium tris(acetoxy)borohydride; acetic acid; 2,3-dicyano-5,6-dichloro-p-benzoquinone; sodium hydroxide; trichlorophosphate; In tetrahydrofuran; methanol; dichloromethane; dimethyl sulfoxide; ethyl acetate; 1,2-dichloro-ethane; 3.1: |Vilsmeier-Haack Formylation / 3.2: |Vilsmeier-Haack Formylation;

DOI:10.1021/acs.jmedchem.5b02023

Reference yield:

3-(7-formyl-5-(2-nitropropyl)-1H-indol-1-yl)propyl benzoate → 1-(3-hydroxypropyl)-5-(2-((2-(2-(2,2,2-trifluoroethoxy)phenoxy)ethyl)amino)propyl)-1H-indole-7-carboxamide (175870-21-0)

Guidance literature:

Multi-step reaction with 6 steps

1: hydroxylamine hydrochloride; pyridine / tetrahydrofuran / 12 h / 70 °C

2: acetic anhydride / tetrahydrofuran / 24 h / 70 °C

3: hydrogen; palladium 10% on activated carbon / methanol; tetrahydrofuran / 48 h / 40 °C

4: sodium tris(acetoxy)borohydride / 1,2-dichloro-ethane / 12 h / 20 °C

5: sodium hydroxide; water / methanol / 2 h / 20 °C

6: sodium hydroxide; water; dihydrogen peroxide / dimethyl sulfoxide / 0 - 25 °C

With pyridine; palladium 10% on activated carbon; hydroxylamine hydrochloride; water; hydrogen; dihydrogen peroxide; acetic anhydride; sodium tris(acetoxy)borohydride; sodium hydroxide; In tetrahydrofuran; methanol; dimethyl sulfoxide; 1,2-dichloro-ethane;

DOI:10.1021/acs.jmedchem.5b02023

upstream raw materials:

1-(3-benzoyloxypropyl)-5-formyl-2,3-dihydroindole

1-(3-benzoyloxypropyl)-5-(2-nitro-1-propenyl)-2,3-dihydroindole

1-indoline

1-(3-benzoyloxypropyl)-5-(2-nitropropyl)-2,3-dihydroindole

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