6-Nitroindazole

Base Information

• Chemical Name: 6-Nitroindazole
• CAS No.: 7597-18-4
• Molecular Formula: C7H5N3O2
• Molecular Weight: 163.136
• Hs Code.: 29339900
• European Community (EC) Number: 231-500-9
• NSC Number: 56816,35066
• DSSTox Substance ID: DTXSID40884407
• Nikkaji Number: J208.784G
• Wikidata: Q27456476
• Metabolomics Workbench ID: 147637
• ChEMBL ID: CHEMBL54277
• Mol file: 7597-18-4.mol

Synonyms:6-nitro-indazole;6-nitroindazole

Chemical Property of 6-Nitroindazole

Chemical Property:

• Appearance/Colour: yellow powder
• Vapor Pressure: 9.79E-06mmHg at 25°C
• Melting Point: 180-182 °C(lit.)
• Refractive Index: 1.74
• Boiling Point: 383.3 °C at 760 mmHg
• PKA: 11.08±0.40(Predicted)
• Flash Point: 185.6 °C
• PSA: 74.50000
• Density: 1.525 g/cm³
• LogP: 1.99430
• Storage Temp.: Room temperature.
• Solubility.: very faint turbidity in hot Methanol
• XLogP3: 2.1
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 163.038176411
• Heavy Atom Count: 12
• Complexity: 192

Purity/Quality:

99% ^*data from raw suppliers

6-Nitroindazole ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xn,Xi
• Hazard Codes: Xn,Xi
• Statements: 20/21/22-36/37/38-40-68-36
• Safety Statements: 26-27-36/37/39

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: C1=CC2=C(C=C1[N+](=O)[O-])NN=C2
• Uses: Anticonvulsant. Anticonvulsant

Technology Process of 6-Nitroindazole

There total 20 articles about 6-Nitroindazole 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%

(2-methyl-5-nitrophenyl)azo phenyl sulfide → 6-nitroindazole (7597-18-4)

Guidance literature:

With 1,8-diazabicyclo[5.4.0]undec-7-ene; In acetonitrile; for 4.5h; Ambient temperature;

DOI:10.1016/S0040-4020(01)87030-7

Reference yield: 96.1%

2-methyl-5-nitroaniline (99-55-8) → 6-nitroindazole (7597-18-4)

Guidance literature:

Reference yield: 90.0%

tert-butyl 6-nitro-1H-indazole-1-carboxylate (219503-74-9) → 6-nitroindazole (7597-18-4)

Guidance literature:

With potassium carbonate; In methanol; water; for 0.333333h; Heating;

DOI:10.1080/00397910600634480

upstream raw materials:

acetic acid

2-methyl-5-nitroaniline

sulfuric acid

tert-butyl 6-nitro-1H-indazole-1-carboxylate

Downstream raw materials:

2,2-dinitropropane

2,3-dimethyl-2,3-dinitrobutane

2,2-di(6-nitro-1H-indazol-1-yl)propane

7-Benzenesulfonylmethyl-6-nitro-1H-indazole

Refernces

• 1、 Chainikova, Ekaterina,Khursan, Sergey,Yusupova, Alfia,Lobov, Alexander,Abdullin, Marat,Safiullin, Rustam. "On the mechanism for the photooxidation of aromatic azides containing a secondary N–H bond: A sequence of intramolecular transformations with the formation of heterocyclic oximes". supporting information. p. 3267 - 3271. Retrieved 2018/07/25.
• 2、 -. "N-indazole substituted thiourea derivatives and preparation method and application thereof". Paragraph 0074; 0075; 0076; 0083; 0084; 0074. . Retrieved 2016/10/09.