Benanserin

Base Information

• Chemical Name: Benanserin
• CAS No.: 441-91-8
• Molecular Formula: C₁₉H₂₂N₂O
• Molecular Weight: 294.396
• Hs Code.: 2933990090
• UNII: 9G5WZ7RO2D
• DSSTox Substance ID: DTXSID40196037
• Nikkaji Number: J5.743F
• NCI Thesaurus Code: C78796
• ChEMBL ID: CHEMBL1740857
• Mol file: 441-91-8.mol

Synonyms:Benanserin;441-91-8;BENANSERINE;UNII-9G5WZ7RO2D;1-Benzyl-2-methyl-5-methoxytryptamine;9G5WZ7RO2D;5-Methoxy-2-methyl-1-(phenylmethyl)-1H-indole-3-ethanamine;Oprea1_331807;CBDivE_000733;SCHEMBL2734622;CHEMBL1740857;2-(1-benzyl-5-methoxy-2-methyl-1H-indol-3-yl)ethanamine;DTXSID40196037;STK367796;AKOS001609194;AB00073822-01;Q27272520;1H-Indole-3-ethanamine, 5-methoxy-2-methyl-1-(phenylmethyl)-

Chemical Property of Benanserin

Chemical Property:

• Vapor Pressure: 6.31E-10mmHg at 25°C
• Boiling Point: 494.7°Cat760mmHg
• Flash Point: 253°C
• PSA: 40.18000
• Density: 1.1g/cm³
• LogP: 4.20810
• XLogP3: 3.3
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 5
• Exact Mass: 294.173213330
• Heavy Atom Count: 22
• Complexity: 342

Purity/Quality:

99% ^*data from raw suppliers

BENANSERIN 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CC1=C(C2=C(N1CC3=CC=CC=C3)C=CC(=C2)OC)CCN

Technology Process of Benanserin

There total 13 articles about Benanserin 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:

3-(amidomethyl)-2-methyl-1-(phenylmethyl)-5-methoxyindole (97077-43-5) → 2-(1-benzyl-5-methoxy-2-methyl-indol-3-yl)-ethylamine (441-91-8)

Guidance literature:

With lithium aluminium tetrahydride; diethyl ether;

DOI:10.1021/ja01621a042

Reference yield:

levulinic acid methyl ester (624-45-3) → 2-(1-benzyl-5-methoxy-2-methyl-indol-3-yl)-ethylamine (441-91-8)

Guidance literature:

Multi-step reaction with 3 steps

1: aqueous NaOH; acetic acid / Erwaermen des Reaktionsprodukts mit aethanol. HCl und Behandeln des erhaltenen Esters mit wss.-aethanol. NaOH

2: 190 °C

3: LiAlH₄; diethyl ether

With sodium hydroxide; lithium aluminium tetrahydride; diethyl ether; acetic acid;

DOI:10.1021/ja01621a042

Reference yield:

5-methoxy-2-methyl-1-(phenylmethyl)-1H-indol-3-ylacetic acid (59283-35-1) → 2-(1-benzyl-5-methoxy-2-methyl-indol-3-yl)-ethylamine (441-91-8)

Guidance literature:

Multi-step reaction with 2 steps

1: 190 °C

2: LiAlH₄; diethyl ether

With lithium aluminium tetrahydride; diethyl ether;

DOI:10.1021/ja01621a042

upstream raw materials:

3-(cyanomethyl)-2-methyl-1-(phenylmethyl)-5-methoxyindole

3-(amidomethyl)-2-methyl-1-(phenylmethyl)-5-methoxyindole

2-(2-(1-benzyl-5-methoxy-2-methyl-1H-indol-3-yl)ethyl)isoindoline-1,3-dione

5-chloro-2-pentanone

Refernces