3-Amino-1-methyl-5H-pyrido[4,3-b]indole

Base Information

• Chemical Name: 3-Amino-1-methyl-5H-pyrido[4,3-b]indole
• CAS No.: 62450-07-1
• Molecular Formula: C12H11N3
• Molecular Weight: 197.239
• Hs Code.: 2933990090
• UNII: 775UJ9HCTR
• DSSTox Substance ID: DTXSID5043768
• Nikkaji Number: J1.109F
• Wikidata: Q27115994
• Metabolomics Workbench ID: 45934
• ChEMBL ID: CHEMBL365481
• Mol file: 62450-07-1.mol

Synonyms:1-methyl-3-amino-5H-pyrido(4,3-b)indole;3-amino-1-methyl-5H-pyrido(4,3-b)indole;Trp-P-2;tryptophan pyrolysate;tryptophan pyrolysis product 2;tryptophan pyrolysis product II

Chemical Property of 3-Amino-1-methyl-5H-pyrido[4,3-b]indole

Chemical Property:

• Vapor Pressure: 0.000104mmHg at 25°C
• Melting Point: >300°C
• Refractive Index: 1.705
• Boiling Point: 455.7 °C at 760 mmHg
• PKA: 15.59±0.40(Predicted)
• Flash Point: 260.1 °C
• PSA: 55.43000
• Density: 1.334 g/cm³
• LogP: 2.53680
• XLogP3: 2
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 197.095297364
• Heavy Atom Count: 15
• Complexity: 243

Purity/Quality:

99% ^*data from raw suppliers

3-AMINO-1-METHYL-5H-PYRIDO[4,3-B]INDOLE 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=C2C3=CC=CC=C3NC2=CC(=N1)N
• Uses: Carcinogen

Technology Process of 3-Amino-1-methyl-5H-pyrido[4,3-b]indole

There total 20 articles about 3-Amino-1-methyl-5H-pyrido[4,3-b]indole 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%

t-Boc-Trp-P-2 (143618-98-8) → 3-amino-1-methyl-5H-pyrido[4,3-b]indole (62450-07-1)

Guidance literature:

With acetic acid; In water;

DOI:10.1016/S0040-4039(00)60661-5

Reference yield: 58.0%

3-acetylindole-2-acetonitrile (65032-78-2) → 3-amino-1-methyl-5H-pyrido[4,3-b]indole (62450-07-1)

Guidance literature:

With ammonia; at 100 ℃; for 5h;

DOI:10.1246/bcsj.58.123

Reference yield:

L-Tryptophan (73-22-3,27732-43-0,80206-30-0,27813-82-7) → betacarboline (244-63-3) + harmane (486-84-0) + 3-amino-1-methyl-5H-pyrido[4,3-b]indole (62450-07-1) + 2-amino-9H-pyrido[2,3-b]indole (26148-68-5)

Guidance literature:

at 400 - 500 ℃; for 1h; Further byproducts given;

DOI:10.1246/bcsj.56.1450

upstream raw materials:

3-acetylindole-2-acetonitrile

t-Boc-Trp-P-2

1-methyl-5H-pyrido<4,3-b>indole-3-carboxylic acid

L-Tryptophan

Downstream raw materials:

3-(C⁸-guanyl)amino-1-methyl-5H-pyrido<4,3-b>indole

3-acetylamino-1-methyl-5H-pyrido<4,3-b>indole

1-methyl-3-nitro-5H-pyrido<4,3-b>indole

1-methyl-3-(phenyl-ONN-azoxy)-5H-pyrido<4,3-b>indole