Benzamidoxime

Base Information

• Chemical Name: Benzamidoxime
• CAS No.: 613-92-3
• Molecular Formula: C7H8N2O
• Molecular Weight: 136.153
• Hs Code.: 29242990
• European Community (EC) Number: 210-361-8
• NSC Number: 13999
• DSSTox Substance ID: DTXSID10976787
• ChEMBL ID: CHEMBL335598
• Mol file: 613-92-3.mol

Synonyms:benzamidoxime

Chemical Property of Benzamidoxime

Chemical Property:

• Melting Point: 77 °C
• Boiling Point: 307.435 °C at 760 mmHg
• PKA: 6.85±0.69(Predicted)
• Flash Point: 139.732 °C
• PSA: 58.61000
• Density: 1.181 g/cm³
• LogP: 1.48140
• Storage Temp.: Keep in dark place,Inert atmosphere,Room temperature
• XLogP3: 1.1
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 136.063662883
• Heavy Atom Count: 10
• Complexity: 128

Purity/Quality:

99% ^*data from raw suppliers

Benzamide oxime ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi,T
• Statements: 23/24/25-36/37/38-25-20/21/22
• Safety Statements: 22-36/37/39-45-26

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: C1=CC=C(C=C1)C(=NO)N
• Isomeric SMILES: C1=CC=C(C=C1)/C(=N/O)/N

Technology Process of Benzamidoxime

There total 87 articles about Benzamidoxime 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: 74.0%

5,5-dimethyl-3-phenyl-4,5-dihydro-1,2,4-oxadiazole (84455-89-0) → N-hydroxybenzenecarboximidamide (613-92-3)

Guidance literature:

With hydrogenchloride; at 20 - 25 ℃; for 20h;

Reference yield: 67.0%

2-phenyl-1’H,5H-spiro[oxazole-4,2’-quinoxalin]-3’(4’H)-one (215191-49-4) → 3-(hydroxymethyl)quinoxalin-2(1H)-one (41242-95-9) + N-hydroxybenzenecarboximidamide (613-92-3)

Guidance literature:

With hydroxylamine hydrochloride; sodium ethanolate; In ethanol; for 6.5h; Reflux;

DOI:10.3987/COM-12-S(N)25

Reference yield: 65.0%

N'-acetoxybenzimidamide (942-87-0) → 5-methyl-3-phenyl-1,2,4-oxadiazole (1198-98-7) + N-hydroxybenzenecarboximidamide (613-92-3)

Guidance literature:

With water; sodium hydroxide; In tetrahydrofuran; at 20 ℃; for 1h;

DOI:10.1016/j.tetlet.2013.12.016

upstream raw materials:

ethyl N-hydroxybenzimidate

(Z)-ethyl benzohydroximate

benzohydroximic acid hydroxyamide

benzamidine monohydrochloride

Downstream raw materials:

3-<(3-Phenyl)-1,2,4-oxadiazol-5-yl>propionic acid

5-methyl-3-phenyl-1,2,4-oxadiazole

5-Methyl-3-phenyl-4,5-dihydro-1,2,4-oxadiazol

3,5-diphenyl-1,2,4-oxadiazole

Refernces

• 1、 Kotthaus, Joscha,Steinmetzer, Torsten,Van De Locht, Andreas,Clement, Bernd. "Analysis of highly potent amidine containing inhibitors of serine proteases and their N-hydroxylated prodrugs (amidoximes)". . p. 115 - 122. Retrieved 2011.
• 2、 Ibrahim, Tarek S.,Moustafa, Amr H.,Almalki, Ahmad J.,Allam, Rasha M.,Althagafi, Abdulhamid,Md, Shadab,Mohamed, Mamdouh F. A.. "Novel chalcone/aryl carboximidamide hybrids as potent anti-inflammatory via inhibition of prostaglandin E2 and inducible NO synthase activities: design, synthesis, molecular docking studies and ADMET prediction". . p. 1067 - 1078. Retrieved 2021/05/28.
• 3、 Baykov, S. V.,Kotlyarova, V. D.,Shetnev, A. A.,Tarasenko, M. V.. "2-(1,2,4-Oxadiazol-5-yl)anilines Based on Amidoximes and Isatoic Anhydrides: Synthesis and Structure Features". . p. 768 - 778. Retrieved 2021/06/26.