Zoxazolamine

Base Information

• Chemical Name: Zoxazolamine
• CAS No.: 61-80-3
• Molecular Formula: C7H5 Cl N2 O
• Molecular Weight: 168.583
• Hs Code.: 2934999090
• European Community (EC) Number: 200-519-4
• NSC Number: 758690,24995
• UNII: 9DOW362Q29
• DSSTox Substance ID: DTXSID1045245
• Nikkaji Number: J4.820H
• Wikipedia: Zoxazolamine
• Wikidata: Q27089301
• NCI Thesaurus Code: C152966
• Pharos Ligand ID: 3CMVL4Z8XQWG
• Metabolomics Workbench ID: 67514
• ChEMBL ID: CHEMBL472566
• Mol file: 61-80-3.mol

Synonyms:Zoxazolamine

Chemical Property of Zoxazolamine

Chemical Property:

• Appearance/Colour: LIGHT BROWN TO YELLOW-BROWN POWDER
• Vapor Pressure: 0.000401mmHg at 25°C
• Melting Point: 181-184 °C(lit.)
• Refractive Index: 1.5618 (estimate)
• Boiling Point: 316.8 °C at 760 mmHg
• PKA: 0.73±0.10(Predicted)
• Flash Point: 145.4 °C
• PSA: 52.05000
• Density: 1.481 g/cm³
• LogP: 2.64460
• Storage Temp.: Refrigerator
• Solubility.: DMSO, Methanol
• XLogP3: 2.5
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 168.0090405
• Heavy Atom Count: 11
• Complexity: 155

Purity/Quality:

99% ^*data from raw suppliers

2-Amino-5-chlorobenzoxazole(Zoxazolamine) ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xn
• Hazard Codes: Xn
• Statements: 20/21/22-36/37/38
• Safety Statements: 26-36

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: C1=CC2=C(C=C1Cl)N=C(O2)N
• Uses: Zoxazolamine is a centrally acting myorelaxant; formerly used as an antispasmodic and uricosuric. Used as a tool for assessing hepatic cytochrome P-450 activity in rodents.
• Therapeutic Function: Muscle relaxant, Uricosuric

Technology Process of Zoxazolamine

There total 14 articles about Zoxazolamine 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: 92.0%

bromocyane (506-68-3) + 2-hydroxy-5-chloro-aniline (95-85-2) → zoxazolamine (61-80-3)

Guidance literature:

In methanol; at 35 ℃; for 2h;

Reference yield: 78.0%

→ zoxazolamine (61-80-3)

Guidance literature:

In ethanol; at 60 ℃; for 2h;

Reference yield: 75.0%

N-Cyanoguanidine (127099-85-8,780722-26-1,461-58-5) + 2-hydroxy-5-chloro-aniline (95-85-2) → zoxazolamine (61-80-3)

Guidance literature:

With boron trifluoride diethyl etherate; In 1,4-dioxane; at 80 ℃; Inert atmosphere;

DOI:10.1016/j.tetlet.2018.03.036

upstream raw materials:

2,5-dichloro-1,3-benzoxazole

5-chloro-2-hydroxybenzonitrile

(5-chloro-2-hydroxy-phenyl)-thiourea

5-chlorosalicyclaldehyde

Downstream raw materials:

5-chloro-3-methyl-3H-benzoxazol-2-one-imine

5-chloro-2-benzoxazolinone

3,5-Dibromo-N-(5-chloro-benzooxazol-2-yl)-2-hydroxy-benzamide

N-(5-chlorobenzo[d]oxazol-2-yl)benzimidamide