Clentiazem

Base Information

• Chemical Name: Clentiazem
• CAS No.: 96125-53-0
• Molecular Formula: C22H25 Cl N2 O4 S
• Molecular Weight: 448.971
• UNII: 40DK034DRC
• DSSTox Substance ID: DTXSID901028074
• Nikkaji Number: J305.271K
• Wikipedia: Clentiazem
• Wikidata: Q5131621
• NCI Thesaurus Code: C81679
• ChEMBL ID: CHEMBL348763
• Mol file: 96125-53-0.mol

Synonyms:3-acetoxy-8-chloro-5-(2-(dimethylamino)ethyl)-2,3-dihydro-2-(4-methoxyphenyl)-1,5-benzothiazepin-4-(5H)-one maleate;8-chlorodiltiazem;clentiazem;clentiazem maleate;TA 3090;TA-3090

Chemical Property of Clentiazem

Chemical Property:

• Boiling Point: 626.4°Cat760mmHg
• Flash Point: 332.7°C
• PSA: 84.38000
• Density: 1.32g/cm³
• LogP: 4.08690
• Storage Temp.: Hygroscopic, -20°C Freezer, Under inert atmosphere
• XLogP3: 3.7
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 7
• Exact Mass: 448.1223562
• Heavy Atom Count: 30
• Complexity: 600

Purity/Quality:

99% ^*data from raw suppliers

Clentiazem ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(=O)OC1C(SC2=C(C=CC(=C2)Cl)N(C1=O)CCN(C)C)C3=CC=C(C=C3)OC
• Isomeric SMILES: CC(=O)O[C@@H]1[C@@H](SC2=C(C=CC(=C2)Cl)N(C1=O)CCN(C)C)C3=CC=C(C=C3)OC
• Uses: Clentiaze is a benzothiazepine-like calcium antagonists; Enhances endothelium-dependent coronary artery relaxation.

Technology Process of Clentiazem

There total 3 articles about Clentiazem 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:

(+)-(2S,3S)-8-chloro-3-hydroxy-2-(4-methoxyphenyl)-2,3-dihydro-5H-1,5-benzothiazepin-4-one (96142-63-1) → 8-chlorodiltiazem (96125-53-0,111659-76-8)

Guidance literature:

Multi-step reaction with 2 steps

1: 92.3 percent / aq. K₂CO₃ / acetone / 17 h / Heating

2: pyridine / 4 h / 100 °C

With pyridine; potassium carbonate; In acetone;

DOI:10.1021/jm00106a032

Reference yield:

acetic anhydride (108-24-7) + (+)-(2S,3S)-cis-8-chloro-5-<2-(dimethylamino)ethyl>-2,3-dihydro-3-hydroxy-2-(4-methoxyphenyl)-1,5-benzothiazepin-4(5H)-one (96125-25-6) → 8-chlorodiltiazem (96125-53-0,111659-76-8)

Guidance literature:

With pyridine; at 100 ℃; for 4h;

DOI:10.1021/jm00106a032

Reference yield:

→ 8-chlorodiltiazem (96125-53-0,111659-76-8)

Guidance literature:

upstream raw materials:

acetic anhydride

(+)-(2S,3S)-cis-8-chloro-5-<2-(dimethylamino)ethyl>-2,3-dihydro-3-hydroxy-2-(4-methoxyphenyl)-1,5-benzothiazepin-4(5H)-one

(+)-(2S,3S)-8-chloro-3-hydroxy-2-(4-methoxyphenyl)-2,3-dihydro-5H-1,5-benzothiazepin-4-one

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