N-Hydroxy-3-nitro-benzamidine

Base Information

• Chemical Name: N-Hydroxy-3-nitro-benzamidine
• CAS No.: 5023-94-9
• Molecular Formula: C7H7N3O3
• Molecular Weight: 181.151
• Hs Code.: 2925290090
• European Community (EC) Number: 225-709-4
• DSSTox Substance ID: DTXSID70198246
• ChEMBL ID: CHEMBL1630585
• Mol file: 5023-94-9.mol

Synonyms:N-Hydroxy-3-nitro-benzamidine;5023-94-9;3-nitrobenzamidoxime;N'-hydroxy-3-nitrobenzenecarboximidamide;m-Nitrobenzamide oxime;1699858-76-8;(Z)-N'-Hydroxy-3-nitrobenzimidamide;N'-hydroxy-3-nitrobenzene-1-carboximidamide;m-Nitrobenzamidoxime;EINECS 225-709-4;N-Hydroxy-3-nitrobenzimidamide;N-hydroxy-3-nitrobenzene-1-carboximidamide;N-Hydroxy-3-nitro-benzenecarboximidamide;SCHEMBL2227749;CHEMBL1630585;HMS543H08;DTXSID70198246;MFCD00053609;STK397492;(E)-N'-hydroxy-3-nitrobenzimidamide;AKOS008105361;AC-6611;AS-37895;Benzenecarboximidamide, N-hydroxy-3-nitro-;A7448;CS-0173022;EN300-29817;A907879;J-502652;Z291235502

Chemical Property of N-Hydroxy-3-nitro-benzamidine

Chemical Property:

• Vapor Pressure: 3.87E-07mmHg at 25°C
• Melting Point: 180-182 °C(Solv: toluene (108-88-3))
• Refractive Index: 1.643
• Boiling Point: 400.6 °C at 760 mmHg
• PKA: 13.27±0.50(Predicted)
• Flash Point: 196.1 °C
• PSA: 104.43000
• Density: 1.49 g/cm³
• LogP: 1.91280
• XLogP3: 1
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 181.04874109
• Heavy Atom Count: 13
• Complexity: 224

Purity/Quality:

99% ^*data from raw suppliers

N-Hydroxy-3-nitro-benzamidine ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: C1=CC(=CC(=C1)[N+](=O)[O-])C(=NO)N
• Isomeric SMILES: C1=CC(=CC(=C1)[N+](=O)[O-])/C(=N/O)/N

Technology Process of N-Hydroxy-3-nitro-benzamidine

There total 20 articles about N-Hydroxy-3-nitro-benzamidine 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: 100.0%

3-nitrobenzonitrile (619-24-9) → m-nitrobenzamide oxime (5023-94-9)

Guidance literature:

With hydroxylamine; In ethanol; water; at 80 ℃; for 5h;

DOI:10.3390/molecules24071282

Reference yield: 98.0%

4-(3-Nitro-phenyl)-2λ4-[1,2,3,5]oxathiadiazol-2-ylamine (172469-58-8) → m-nitrobenzamide oxime (5023-94-9)

Guidance literature:

In benzene; at 20 ℃; for 48h;

DOI:10.1007/BF00704008

Reference yield: 81.0%

3-nitrobenzonitrile (619-24-9) → (Z)-N'-hydroxy-3-nitrobenzimidamide (5023-94-9)

Guidance literature:

With pyridine; hydroxylamine hydrochloride; at 0 - 20 ℃;

upstream raw materials:

3-nitrobenzonitrile

m-nitrobenzhydroxamoyl chloride

m-nitrobenzonitrile oxide

N,N'-bis(trimethylsilyl)sulfurdiimide

Downstream raw materials:

1-[3-(3-nitro-phenyl)-[1,2,4]oxadiazol-5-yl]-propan-2-one

5-butyl-3-(3-nitro-phenyl)-[1,2,4]oxadiazole

5-ethyl-3-(3-nitro-phenyl)-[1,2,4]oxadiazole

N-cyclohexyl-3-(3-nitrophenyl)-1,2,4-oxadiazol-5-amine

Refernces

• 1、 Pereira, Caroline de Souza,Enes, Karine Braga,de Almeida, Angelina Maria,de Mendon?a, Camille Carvalho,da Silva, Vania Lúcia,Gallupo Diniz, Cláudio,Couri, Mara Rubia Costa,Silva, Heveline. "Syntheses and biological activity of platinum(II) and palladium(II) complexes with phenyl-oxadiazole-ethylenediamine ligands". . p. 823 - 837. Retrieved 2021/01/20.
• 2、 -. "PYRROLOTRIAZINE KINASE INHIBITORS". Page/Page column 43. . Retrieved 2015/04/28.