8-Nitro-1,2,3,4-tetrahydroisoquinoline

Base Information

• Chemical Name: 8-Nitro-1,2,3,4-tetrahydroisoquinoline
• CAS No.: 791040-11-4
• Molecular Formula: C₉H₁₀N₂O₂
• Molecular Weight: 178.191
• Hs Code.: 2933499090
• DSSTox Substance ID: DTXSID20444301
• Wikidata: Q82262409
• Mol file: 791040-11-4.mol

Synonyms:8-nitro-1,2,3,4-tetrahydroisoquinoline;791040-11-4;8-Nitro-1,2,3,4-tetrahydro-isoquinoline;SCHEMBL3891975;DTXSID20444301;SB38785;AS-50272;FT-0734792;O11678;A864915

Chemical Property of 8-Nitro-1,2,3,4-tetrahydroisoquinoline

Chemical Property:

• Boiling Point: 320.4±42.0 °C(Predicted)
• PKA: 8.47±0.20(Predicted)
• PSA: 57.85000
• Density: 1.236±0.06 g/cm3(Predicted)
• LogP: 2.09250
• Storage Temp.: under inert gas (nitrogen or Argon) at 2–8 °C
• XLogP3: 1.2
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 178.074227566
• Heavy Atom Count: 13
• Complexity: 202

Purity/Quality:

99% ^*data from raw suppliers

8-Nitro-1,2,3,4-tetrahydro-isoquinoline 96% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: C1CNCC2=C1C=CC=C2[N+](=O)[O-]

Technology Process of 8-Nitro-1,2,3,4-tetrahydroisoquinoline

There total 11 articles about 8-Nitro-1,2,3,4-tetrahydroisoquinoline 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: 88.0%

8-nitroisoquinoline (7473-12-3) → 8-nitro-1,2,3,4-tetrahydroisoquinoline (791040-11-4)

Guidance literature:

With sodium tetrahydroborate; acetic acid; at 0 - 25 ℃; for 0.5h;

Reference yield:

1-(3,4-dihydro-6-nitroisoquinolin-2(1H)-yl)ethanone (174648-97-6) + N-acetyl-8-nitro-1,2,3,4-tetrahydroisoquinoline (174648-94-3) → 8-nitro-1,2,3,4-tetrahydroisoquinoline (791040-11-4) + 6-nitro-1,2,3,4-tetrahydro-isoquinoline (186390-77-2)

Guidance literature:

With hydrogenchloride; In methanol; water; for 10h; Heating / reflux;

Reference yield:

N-acetyl-8-nitro-1,2,3,4-tetrahydroisoquinoline (174648-94-3) → 8-nitro-1,2,3,4-tetrahydroisoquinoline (791040-11-4)

Guidance literature:

With hydrogenchloride; In methanol; for 10h; Heating;

DOI:10.1021/jm020405p

upstream raw materials:

N-acetyl-8-nitro-1,2,3,4-tetrahydroisoquinoline

1,2,3,4-tetrahydroisoquinoline

7-nitro-1,2,3,4-tetrahydroisoquinoline

2-acetyl-7-amino-1,2,3,4-tetrahydro-isoquinoline

Refernces

• 1、 -. "NOVEL NUCLEOSIDE TRANSPORT INHIBITORS". Page/Page column 18. . Retrieved 2008/06/13.