3-Nitro-5,6,7,8-tetrahydro-1,6-naphthyridine

Base Information

• Chemical Name: 3-Nitro-5,6,7,8-tetrahydro-1,6-naphthyridine
• CAS No.: 123792-68-7
• Molecular Formula: C₈H₉N₃O₂
• Molecular Weight: 179.178
• DSSTox Substance ID: DTXSID50558627
• Wikidata: Q82440996
• Mol file: 123792-68-7.mol

Synonyms:3-Nitro-5,6,7,8-tetrahydro-1,6-naphthyridine;123792-68-7;3-NITRO-5,6,7,8-TETRAHYDRO-[1,6]NAPHTHYRIDINE;3-nitro-5,6,7,8-tetrahydro-1,6-naphthyridinehydrochloride;SCHEMBL3822440;DTXSID50558627;JGYRPWPCCHANJO-UHFFFAOYSA-N;YEA79268;MFCD07371644;AKOS006282743;PB12465;AC-29565;CS-0054819;EN300-150495;P10455;InChI=1/C8H9N3O2/c12-11(13)7-3-6-4-9-2-1-8(6)10-5-7/h3,5,9H,1-2,4H

Chemical Property of 3-Nitro-5,6,7,8-tetrahydro-1,6-naphthyridine

Chemical Property:

• Melting Point: 116-117 °C(Solv: hexane (110-54-3); toluene (108-88-3))
• Boiling Point: 325.5±42.0 °C(Predicted)
• PKA: 6.82±0.20(Predicted)
• PSA: 70.74000
• Density: 1.304±0.06 g/cm3(Predicted)
• LogP: 1.48750
• Storage Temp.: 2-8°C
• XLogP3: 0.1
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 0
• Exact Mass: 179.069476538
• Heavy Atom Count: 13
• Complexity: 204

Purity/Quality:

97% ^*data from raw suppliers

3-Nitro-5,6,7,8-tetrahydro-1,6-naphthyridine 95+% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1CNCC2=C1N=CC(=C2)[N+](=O)[O-]

Technology Process of 3-Nitro-5,6,7,8-tetrahydro-1,6-naphthyridine

There total 4 articles about 3-Nitro-5,6,7,8-tetrahydro-1,6-naphthyridine 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: 89.0%

6-acetyl-5,6,7,8-tetrahydro-3-nitro-1,6-naphthyridine (123792-65-4) → 5,6,7,8-tetrahydro-3-nitro-1,6-naphthyridine (123792-68-7)

Guidance literature:

With hydrogenchloride; for 1.5h; Heating;

DOI:10.1016/S0040-4020(01)80099-5

Reference yield:

tert-butyl 3-nitro-5,6,7,8-tetrahydro-1,6-naphthyridine-6-carboxylate (355818-98-3) → 5,6,7,8-tetrahydro-3-nitro-1,6-naphthyridine (123792-68-7)

Guidance literature:

With trifluoroacetic acid; In dichloromethane; at 20 ℃; for 18h;

Reference yield:

1-Acetyl-4-(1-pyrrolidinyl)-1,2,3,6-tetrahydro-pyridine (104916-29-2) → 5,6,7,8-tetrahydro-3-nitro-1,6-naphthyridine (123792-68-7)

Guidance literature:

Multi-step reaction with 2 steps

1: 48 percent / ethanol / 3 h / Heating

2: 89 percent / 6N hydrochloric acid / 1.5 h / Heating

With hydrogenchloride; In ethanol;

DOI:10.1016/S0040-4020(01)80099-5

upstream raw materials:

6-acetyl-5,6,7,8-tetrahydro-3-nitro-1,6-naphthyridine

1-Acetyl-4-(1-pyrrolidinyl)-1,2,3,6-tetrahydro-pyridine

tert-butyl 3-nitro-5,6,7,8-tetrahydro-1,6-naphthyridine-6-carboxylate

Downstream raw materials:

3-Nitro-1,6-naphthyridin

3-Amino-1.6-naphthyridin

C₈H₁₁N₃

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