Benz(cd)indol-4-amine, 1,3,4,5-tetrahydro-N-methyl-5-(2-methyl-1-propenyl)-, (4R,5R)-

Base Information

• Chemical Name: Benz(cd)indol-4-amine, 1,3,4,5-tetrahydro-N-methyl-5-(2-methyl-1-propenyl)-, (4R,5R)-
• CAS No.: 68156-97-8
• Molecular Formula: C16H20N2
• Molecular Weight: 240.348
• DSSTox Substance ID: DTXSID70218332
• Nikkaji Number: J2.051.663A
• Metabolomics Workbench ID: 106221

Synonyms:Benz(cd)indol-4-amine, 1,3,4,5-tetrahydro-N-methyl-5-(2-methyl-1-propenyl)-, (4R,5R)-;68156-97-8;6,7-seco-Agroclavine;DTXSID70218332

Chemical Property of Benz(cd)indol-4-amine, 1,3,4,5-tetrahydro-N-methyl-5-(2-methyl-1-propenyl)-, (4R,5R)-

Chemical Property:

• Vapor Pressure: 6.76E-07mmHg at 25°C
• Boiling Point: 408.9°Cat760mmHg
• Flash Point: 201.1°C
• Density: 1.1g/cm³
• XLogP3: 3.4
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 2
• Exact Mass: 240.162648646
• Heavy Atom Count: 18
• Complexity: 332

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(=CC1C(CC2=CNC3=CC=CC1=C23)NC)C
• Isomeric SMILES: CC(=C[C@H]1[C@@H](CC2=CNC3=CC=CC1=C23)NC)C

Technology Process of Benz(cd)indol-4-amine, 1,3,4,5-tetrahydro-N-methyl-5-(2-methyl-1-propenyl)-, (4R,5R)-

There total 68 articles about Benz(cd)indol-4-amine, 1,3,4,5-tetrahydro-N-methyl-5-(2-methyl-1-propenyl)-, (4R,5R)- 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%

4,5-cis-5-(2-methyl-1-propen-1-yl)-4-methoxycarbonylamino-1,3,4,5-tetrahydrobenz[cd]indole (111427-30-6,119389-20-7,135968-39-7,135968-47-7) → (+/-)-5-epi-6,7-secoagroclavine (68156-97-8,75363-29-0,111467-76-6,118760-08-0,135968-45-5)

Guidance literature:

With lithium aluminium tetrahydride; In tetrahydrofuran; for 3h; Heating;

Reference yield: 98.0%

[(4R,5R)-5-(2-Methyl-propenyl)-1,3,4,5-tetrahydro-benzo[cd]indol-4-yl]-carbamic acid methyl ester (135968-39-7) → (4R,5R)-N-methyl-5-(2-methylprop-1-en-1-yl)-1,3,4,5-tetrahydrobenzo[cd]indol-4-amine (68156-97-8)

Guidance literature:

With lithium aluminium tetrahydride; In tetrahydrofuran; Heating;

Reference yield: 98.0%

[(4S,5S)-5-(2-Methyl-propenyl)-1,3,4,5-tetrahydro-benzo[cd]indol-4-yl]-carbamic acid methyl ester (111427-30-6,119389-20-7,135968-39-7,135968-47-7) → (+/-)-6,7-seco-agroclavine (68156-97-8,75363-29-0,111467-76-6,118760-08-0,135968-45-5)

Guidance literature:

With lithium aluminium tetrahydride; In tetrahydrofuran; Heating;

DOI:10.1248/cpb.32.5064

upstream raw materials:

N-Methyl-N-[(4R,5R)-5-(2-methyl-propenyl)-1,3,4,5-tetrahydro-benzo[cd]indol-4-yl]-hydroxylamine

[(4R,5R)-5-(2-Methyl-propenyl)-1,3,4,5-tetrahydro-benzo[cd]indol-4-yl]-carbamic acid methyl ester

(4R,5R)-5-(2-Methyl-propenyl)-1,3,4,5-tetrahydro-benzo[cd]indol-4-ylamine

(-)-4,5-trans-5-(2-methyl-1-propen-1-yl)-4-nitro-1,3,4,5-tetrahydrobenzindole

Downstream raw materials:

Isochanoclavin-(I)

agroclavine

(+/-)-isochanoclavine I

(+/-)-isochanoclavine-II

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