Ozagrel hydrochloride

Base Information

• Chemical Name: Ozagrel hydrochloride
• CAS No.: 78712-43-3
• Molecular Formula: C13H12N2O2^.HCl
• Molecular Weight: 264.711
• Hs Code.: 29332900
• European Community (EC) Number: 928-470-0
• UNII: W222U960HS
• DSSTox Substance ID: DTXSID9045506
• Wikidata: Q27114733
• Pharos Ligand ID: NQ578NPPN22W
• ChEMBL ID: CHEMBL542549
• Mol file: 78712-43-3.mol

Synonyms:3-(4-(1H-imidazol-1-ylmethyl)phenyl)-2-propenoic acid;4-(1-imidazoylmethyl)cinnamic acid;OKY 046;OKY-046;ozagrel;ozagrel, monohydrochloride;ozagrel, monohydrochloride, (E)-isomer;sodium ozagrel

Chemical Property of Ozagrel hydrochloride

Chemical Property:

• Appearance/Colour: white to off-white solid
• Melting Point: 214-217°
• Boiling Point: 468 °C at 760 mmHg
• Flash Point: 236.8 °C
• PSA: 64.35000
• LogP: 2.76690
• Storage Temp.: under inert gas (nitrogen or Argon) at 2-8°C
• Solubility.: H2O: soluble
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 264.0665554
• Heavy Atom Count: 18
• Complexity: 283

Purity/Quality:

99% ^*data from raw suppliers

Ozagrel hydrochloride ^*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=C1CN2C=CN=C2)C=CC(=O)O.Cl
• Isomeric SMILES: C1=CC(=CC=C1CN2C=CN=C2)/C=C/C(=O)O.Cl
• Description: Ozagrel HCl (78712-43-3) is a potent and selective inhibitor of thromboxane (TXA2) synthetase (IC50 = 4 nM).1?Does not inhibit prostacyclin (PGI2) synthase, cyclooxygenase or PGE2?isomerase (IC50 > 1 mM).1?Inhibits platelet aggregation2?in vitro?and arachidonate-induced arterial contraction?in vivo. Ozagrel HCl protects against arachidonate-induced sudden death in the rabbit3, and alleviates liver injury induced by acetaminophen overdose in mice4.
• Uses: Antithrombotic;Thromboxane synthase inhibitor

Technology Process of Ozagrel hydrochloride

There total 6 articles about Ozagrel hydrochloride 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: 87.0%

malonic acid (141-82-2) + 4-((1H-imidazol-1-yl)methyl)benzaldehyde (102432-03-1) → 4-(1-imidazolylmethyl)cinnamic acid hydrochloride (78712-43-3,74003-18-2)

Guidance literature:

malonic acid; 4-((1H-imidazol-1-yl)methyl)benzaldehyde; With pyridine; In toluene; at 95 ℃; for 2h;

With hydrogenchloride; In water; toluene; at 20 ℃;

DOI:10.1080/00304941003699723

Reference yield: 70.0%

ozagrel butyl ester (1575769-60-6) → 4-(1-imidazolylmethyl)cinnamic acid hydrochloride (78712-43-3,74003-18-2)

Guidance literature:

ozagrel butyl ester; With sodium hydroxide; In methanol; water; at 25 ℃; for 2h;

With hydrogenchloride; In water;

DOI:10.1002/anie.201308541

Reference yield:

(Z)-ethyl 3-[4-(chloromethyl)phenyl]-2-propenoate → 4-(1-imidazolylmethyl)cinnamic acid hydrochloride (78712-43-3,74003-18-2)

Guidance literature:

Multi-step reaction with 3 steps

1: potassium carbonate; potassium iodide / N,N-dimethyl-formamide / 15 h / 23 °C

2: sodium hydroxide / methanol / 2 h / 23 °C

3: riboflavin / d⁽⁴⁾-methanol / 25 °C / Irradiation

With potassium carbonate; potassium iodide; sodium hydroxide; riboflavin; In methanol; d⁽⁴⁾-methanol; N,N-dimethyl-formamide;

DOI:10.1007/s11095-022-03203-3

upstream raw materials:

malonic acid

4-((1H-imidazol-1-yl)methyl)benzaldehyde

(E)-4-(hydroxymethyl)cinnamic acid butyl ester

ozagrel butyl ester

Downstream raw materials:

ozagrel

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