Zofenoprilat

Base Information

• Chemical Name: Zofenoprilat
• CAS No.: 75176-37-3
• Molecular Formula: C15H19 N O3 S2
• Molecular Weight: 325.453
• UNII: 4G4WDK2YBS
• DSSTox Substance ID: DTXSID50231443
• Nikkaji Number: J404.515G
• Wikipedia: Zofenoprilat
• Wikidata: Q8073347
• NCI Thesaurus Code: C95293
• Pharos Ligand ID: STQZRPFL5SU9
• Metabolomics Workbench ID: 151882
• ChEMBL ID: CHEMBL16332
• Mol file: 75176-37-3.mol

Synonyms:zofenoprilat;zofenoprilate

Chemical Property of Zofenoprilat

Chemical Property:

• Boiling Point: 646.3 °C at 760 mmHg
• Flash Point: 344.7 °C
• PSA: 121.71000
• Density: 1.34 g/cm³
• LogP: 2.33660
• XLogP3: 2.6
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 325.08063582
• Heavy Atom Count: 21
• Complexity: 385

Purity/Quality:

99% ^*data from raw suppliers

Zofenoprilat ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(CS)C(=O)N1CC(CC1C(=O)O)SC2=CC=CC=C2
• Isomeric SMILES: C[C@H](CS)C(=O)N1C[C@H](C[C@H]1C(=O)O)SC2=CC=CC=C2
• Uses: The active metabolite of Zofenopril, an ACE inhibitor
• Therapeutic Function: Antihypertensive

Technology Process of Zofenoprilat

There total 7 articles about Zofenoprilat 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:

(S)-4-phenylthio-L-proline (81653-77-2) → Zofenoprilat (75176-37-3)

Guidance literature:

Multi-step reaction with 4 steps

1: 97 percent / trimethylsilyl chloride / 10 h / Heating

2: 83 percent / 1-hydroxybenzotriazole; N,N-diisopropylethylamine; EDAC*HCl / tetrahydrofuran / 5 h

3: 3.0 g / N,N-diisopropylethylamine / 0.08 h / 60 °C

4: 20 mg / NaOH / methanol; H₂O / 0.17 h / 50 °C

With sodium hydroxide; chloro-trimethyl-silane; benzotriazol-1-ol; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; N-ethyl-N,N-diisopropylamine; In tetrahydrofuran; methanol; water; 3: Michael addition;

DOI:10.1016/j.bmc.2003.10.054

Reference yield:

(4S)-1-[(S)-3-benzoylthio-2-methylpropanoyl]-4-phenylthio-L-proline methyl ester (113949-52-3) → Zofenoprilat (75176-37-3)

Guidance literature:

With sodium hydroxide;

DOI:10.1021/jm00401a014

Reference yield:

(1S,4R)-1-<3-(benzoylthio)-2-methyl-1-oxopropyl>-4-hydroxy-L-proline (81814-84-8) → Zofenoprilat (75176-37-3)

Guidance literature:

Multi-step reaction with 3 steps

1: 78 percent / p-TsOH / 18 h / Heating

2: 67 percent / tri-n-butylphosphine / benzene / 22 h

3: 1N NaOH

With sodium hydroxide; tributylphosphine; toluene-4-sulfonic acid; In benzene;

DOI:10.1021/jm00401a014

upstream raw materials:

(4S)-1-[(S)-3-benzoylthio-2-methylpropanoyl]-4-phenylthio-L-proline methyl ester

4-phenylsulfanylpyrrolidine-2-carboxylic acid methyl ester

(S)-4-phenylthio-L-proline

(4S)-1-(2-methylpropenoyl)-4-phenylthio-L-proline methyl ester

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