Isoxepac

Base Information

• Chemical Name: Isoxepac
• CAS No.: 55453-87-7
• Molecular Formula: C16H12O4
• Molecular Weight: 268.269
• Hs Code.: 2932996560
• European Community (EC) Number: 611-268-9
• NSC Number: 300907
• UNII: 2KH283Q0Z5
• DSSTox Substance ID: DTXSID8057772
• Nikkaji Number: J11.446D
• Wikidata: Q27254870
• NCI Thesaurus Code: C166578
• ChEMBL ID: CHEMBL33211
• Mol file: 55453-87-7.mol

Synonyms:HP 549;isoxepac

Chemical Property of Isoxepac

Chemical Property:

• Appearance/Colour: Light-yellow to pale-white crystalline powder
• Vapor Pressure: 5.51E-12mmHg at 25°C
• Melting Point: 130-132oC
• Refractive Index: 1.635
• Boiling Point: 528.2 °C at 760 mmHg
• PKA: 4.24±0.10(Predicted)
• Flash Point: 203.8 °C
• PSA: 63.60000
• Density: 1.349 g/cm³
• LogP: 2.43710
• Storage Temp.: Refrigerator
• Solubility.: soluble in Methanol
• XLogP3: 2.4
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 268.07355886
• Heavy Atom Count: 20
• Complexity: 392

Purity/Quality:

99% ^*data from raw suppliers

Isoxepac ^*data from reagent suppliers

Safty Information:

• Pictogram(s): T
• Hazard Codes: T
• Statements: 25-62
• Safety Statements: 36/37-45

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1C2=CC=CC=C2C(=O)C3=C(O1)C=CC(=C3)CC(=O)O
• Uses: Isoxepac is a non-steroidal anti-inflammatory with analgesic and antipyretic activity. It is more slowly absorbed and eliminated in the rat and rabbit after oral dosing than in the dog, rhesus monkey and man.It can be used to treat allergic rhinitis, urticaria, and skin diseases with itching symptoms.

Technology Process of Isoxepac

There total 14 articles about Isoxepac 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: 96.4%

4-(2-carboxybenzyloxy) phenyl acetic acid (55453-89-9) → isoxepac (55453-87-7)

Guidance literature:

4-(2-carboxybenzyloxy) phenyl acetic acid; With trifluoroacetic anhydride; In chlorobenzene; at 20 ℃; for 4h;

boron trifluoride diethyl etherate; In chlorobenzene; at -10 - 0 ℃; for 0.666667h;

Reference yield: 83.0%

ethyl 2-(11-oxo-6,11-dihydrodibenzo[b,e]oxepin-2-yl)acetate (55453-90-2) → isoxepac (55453-87-7)

Guidance literature:

With sodium hydroxide; for 1h; Reflux;

Reference yield: 79.3%

4-hydroxyphenylacetate (156-38-7) + 2-(chloromethyl)benzoic acid (85888-81-9) → isoxepac (55453-87-7)

Guidance literature:

4-hydroxyphenylacetate; With potassium hydroxide; In methanol; at 20 ℃; for 1h;

2-(chloromethyl)benzoic acid; In methanol; Reflux;

With Eaton′s Reagent; at 80 ℃; for 2h; Reagent/catalyst; Solvent; Concentration;

upstream raw materials:

4-(2-carboxybenzyloxy) phenyl acetic acid

methyl 2-bromomethylbenzoate

(4-hydroxy-phenyl)-acetic acid ethyl ester

4-benzyloxy-3-carboxyphenylacetic acid

Downstream raw materials:

olopatadine hydrochloride

olopatadine

11-(3-Dimethylaminopropylidene)-6,11-dihydrodibenz[b,e]oxepin-2-acetic acid

Refernces

• 1、 -. "New method for preparation of 6,11-dihydro-11-oxo dibenzo [b, e] oxepin-2-acetic acid". Paragraph 0008-0009. . Retrieved 2017/06/20.
• 2、 -. "Preparation technique of olopatadine hydrochloride". Paragraph 0050; 0051. . Retrieved 2016/10/27.