3-Acetoxy-5-[2-(dimethylamino)ethyl]-2,3-dihydro-2-(4-methoxyphenyl)-1,5-benzothiazepin-4(5H)-one monohydrochloride

Base Information

• Chemical Name: 3-Acetoxy-5-[2-(dimethylamino)ethyl]-2,3-dihydro-2-(4-methoxyphenyl)-1,5-benzothiazepin-4(5H)-one monohydrochloride
• CAS No.: 23515-59-5
• Molecular Formula: C₁₄H₈Cl₂O₂
• Molecular Weight: 279.122
• European Community (EC) Number: 245-707-7
• NSC Number: 759576
• DSSTox Substance ID: DTXSID40946236
• ChEMBL ID: CHEMBL1417783
• Mol file: 23515-59-5.mol

Synonyms:Diltiazem-d6 HCl;23515-59-5;Diltiazem-d4 Hydrochloride;Diltiazem-d3 Hydrochloride;3-Acetoxy-5-[2-(dimethylamino)ethyl]-2,3-dihydro-2-(4-methoxyphenyl)-1,5-benzothiazepin-4(5H)-one monohydrochloride;1,5-Benzothiazepin-4(5H)-one, 5-(2-(dimethylamino)ethyl)-2,3-dihydro-3-hydroxy-2-(p-methoxyphenyl)-, acetate (ester), hydrochloride;1,5-Benzothiazepin-4(5H)-one,3-(acetyloxy)-5-[2-(dimethylamino)ethyl]-2,3-dihydro-2-(4-methoxyphenyl)-, monohydrochloride, (2S-trans)-;33232-39-2;C20H26N2O4S.ClH;1217769-52-2;3-Acetoxy-5-(2-(dimethylamino)ethyl)-2,3-dihydro-2-(4-methoxyphenyl)-1,5-benzothiazepin-4(5H)-one monohydrochloride;SR-01000361286;MFCD00069252;C20-H26-N2-O4-S.Cl-H;SPECTRUM2300214;SCHEMBL6531617;CHEMBL1417783;DTXSID40946236;HMS1922L18;Pharmakon1600-02300214;CCG-39498;NSC759576;NCGC00095200-01;NCGC00095200-02;5-(2-(Dimethylamino)ethyl)-2-(4-methoxyphenyl)-4-oxo-2,3,4,5-tetrahydrobenzo[b][1,4]thiazepin-3-yl acetate hydrochloride;LS-40521;SY009752;CS-0356807;FT-0625017;FT-0667216;FT-0667217;EN300-296069;SR-01000361286-1;(2S,3S)-(+)-3-(Acetyloxy)-5-[2-(dimethylamino)ethyl]-2,3-dihydro-2-(4-methoxyphenyl)-1,5-benzothiazepin-4(5H)-one;3-acetoxy-5-(2-dimethylaminoethyl)-2,3-dihydro-2-(4-methoxyphenyl)-1,5-benzothiazepin-4(5H)-one hydrochloride;3-acetyloxy-5-(2-(dimethylamino)ethyl)-2,3-dihydro-2-(4-methoxyphenyl)-1,5-benzothiazepin-4(5h)one monohydrochloride;5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3,4,5-tetrahydro-1,5-benzothiazepin-3-yl acetate hydrochloride;5-[2-(Dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3,4,5-tetrahydro-1,5-benzothiazepin-3-yl acetate--hydrogen chloride (1/1)

Chemical Property of 3-Acetoxy-5-[2-(dimethylamino)ethyl]-2,3-dihydro-2-(4-methoxyphenyl)-1,5-benzothiazepin-4(5H)-one monohydrochloride

Chemical Property:

• Vapor Pressure: 4.27E-14mmHg at 25°C
• Boiling Point: 594.4°Cat760mmHg
• Flash Point: 313.3°C
• PSA: 84.38000
• Density: g/cm³
• LogP: 4.23550
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 7
• Exact Mass: 450.1380062
• Heavy Atom Count: 30
• Complexity: 565

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CC(=O)OC1C(SC2=CC=CC=C2N(C1=O)CCN(C)C)C3=CC=C(C=C3)OC.Cl

Technology Process of 3-Acetoxy-5-[2-(dimethylamino)ethyl]-2,3-dihydro-2-(4-methoxyphenyl)-1,5-benzothiazepin-4(5H)-one monohydrochloride

There total 13 articles about 3-Acetoxy-5-[2-(dimethylamino)ethyl]-2,3-dihydro-2-(4-methoxyphenyl)-1,5-benzothiazepin-4(5H)-one monohydrochloride 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: 100.0%

4,4'-diphenic acid (787-70-2) → 4,4'-biphenyldicarboxylic acid dichloride (2351-37-3)

Guidance literature:

With thionyl chloride; for 3h; Reflux;

DOI:10.1002/pola.26199

Reference yield: 22.0%

1,2-dichlorotetramethylsilane (4342-61-4) + terephthaloyl chloride (100-20-9) → p-(Chlorodimethylsilyl)benzoyl chloride (17902-45-3) + 4,4'-biphenyldicarboxylic acid dichloride (2351-37-3)

Guidance literature:

In 1,3,5-trimethyl-benzene; at 165 ℃;

DOI:10.1021/jo00307a005

Reference yield:

oxalyl dichloride (79-37-8) + biphenyl (92-52-4,1594-86-1) → 4,4'-biphenyldicarboxylic acid dichloride (2351-37-3)

Guidance literature:

oxalyl dichloride; With aluminum (III) chloride; In dichloromethane; at 15 ℃; for 0.333333h; Schlenk technique; Inert atmosphere;

biphenyl; In dichloromethane; for 1.16667h; Schlenk technique; Inert atmosphere;

DOI:10.1016/j.tetlet.2016.03.071

upstream raw materials:

4,4'-bis(trichloromethyl)biphenyl

Benzotrichlorid

4,4'-diphenic acid

1,2-dichlorotetramethylsilane

Refernces

• 1、 -. "A kind of benzene ring - aromatic ring series compound, its preparation method and medical use". Paragraph 0145-0148. . Retrieved 2017/12/05.
• 2、 Zhuo, Chao,Wen, Yuehong,Hu, Shengmin,Sheng, Tianlu,Fu, Ruibiao,Xue, Zhenzhen,Zhang, Hao,Li, Haoran,Yuan, Jigang,Chen, Xi,Wu, Xintao. "Homochiral Metal-Organic Frameworks with Tunable Nanoscale Channel Array and Their Enantioseparation Performance against Chiral Diols". supporting information. p. 6275 - 6280. Retrieved 2017/06/13.