Celgosivir

Base Information

• Chemical Name: Celgosivir
• CAS No.: 121104-96-9
• Molecular Formula: C12H21 N O5
• Molecular Weight: 259.302
• UNII: 895VG117HN
• DSSTox Substance ID: DTXSID70153153
• Nikkaji Number: J386.711K
• Wikipedia: Celgosivir
• NCI Thesaurus Code: C79567
• Metabolomics Workbench ID: 144494
• ChEMBL ID: CHEMBL2110737
• Mol file: 121104-96-9.mol

Synonyms:(1S,6S,7S,8R,8aR)-octahydro-1,7,8-trihydroxy-6-indolizinyl butyrate;(1S,6S,7S,8R,8aR)-octahydro-1,7,8-trihydroxy-6-indolizinyl butyrate, hydrochloride;6-O-butanoylcastanospermine;BuCast;butanoic acid, octahydro-1,7,8-trihydroxy-6-indolizinyl ester, (1S-(1alpha,6beta,7alpha,8beta,8abeta))-;celgosivir;celgosivir HCl;celgosivir hydrochloride;MBI 3253;MBI-3253;MBI3253;MDL 28,574;MDL 28,574A;MDL 28574;MDL-28,574A;MDL-28574;MX 3253;MX-3253;MX3253

Chemical Property of Celgosivir

Chemical Property:

• Vapor Pressure: 6.34E-09mmHg at 25°C
• Melting Point: 114-115 °C
• Boiling Point: 422.9°Cat760mmHg
• PKA: 13.14±0.70(Predicted)
• Flash Point: 209.6°C
• PSA: 90.23000
• Density: 1.33g/cm³
• LogP: -1.19320
• Storage Temp.: Hygroscopic, -20°C Freezer, Under inert atmosphere
• Solubility.: Chloroform (Slightly), DMSO (Slightly)
• XLogP3: -0.8
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 259.14197277
• Heavy Atom Count: 18
• Complexity: 311

Purity/Quality:

99% ^*data from raw suppliers

Celgosivir ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCC(=O)OC1CN2CCC(C2C(C1O)O)O
• Isomeric SMILES: CCCC(=O)O[C@H]1CN2CC[C@@H]([C@@H]2[C@H]([C@@H]1O)O)O
• Recent ClinicalTrials: Celgosivir or Modipafant as Treatment for Adult Participants With Uncomplicated Dengue Fever in Singapore
• Uses: Antiviral; inhibitor ( α-glucosidase). Celgosivir is an α-glucosidase I inhibitor.

Technology Process of Celgosivir

There total 7 articles about Celgosivir 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: 90.0%

Butyric acid (3aS,8S,9R,9aR,9bR)-9-hydroxy-2,2-dimethyl-octahydro-[1,3]dioxino[4,5,6-hi]indolizin-8-yl ester (130446-92-3) → celgosivir (121104-96-9)

Guidance literature:

With hydrogenchloride; In ethanol;

DOI:10.1016/0040-4039(90)80159-J

Reference yield: 6.0%

2,2,2-trichloroethyl butyrate (57392-44-6) + (1S,6S,7R,8R,8aR)-2,6,7,8-tetrahydroxy-indolizidine (79831-76-8) → celgosivir (121104-96-9) + 7-O-butyrylcastanospermine (125880-28-6)

Guidance literature:

In pyridine; at 45 ℃; for 96h; porcine pancreatic lipase (EC 3.1.1.3);

DOI:10.1021/ja00164a001

Reference yield:

(1S,6S,7R,8R,8aR)-2,6,7,8-tetrahydroxy-indolizidine (79831-76-8) → celgosivir (121104-96-9)

Guidance literature:

Multi-step reaction with 5 steps

1: 70 percent / pyridine / 72 h / 0 deg C to r.t.

2: 82 percent / pTsOH*H₂O / 1,2-dimethoxy-ethane / 55 °C

3: 92 percent / NaOMe / methanol / Ambient temperature

4: 94 percent / tetrahydrofuran / or CH₂Cl₂

5: 90 percent / HCl / ethanol

With pyridine; hydrogenchloride; sodium methylate; toluene-4-sulfonic acid; In tetrahydrofuran; methanol; 1,2-dimethoxyethane; ethanol;

DOI:10.1016/0040-4039(90)80159-J

upstream raw materials:

2,2,2-trichloroethyl butyrate

(1S,6S,7R,8R,8aR)-2,6,7,8-tetrahydroxy-indolizidine

Butyric acid (3aS,8S,9R,9aR,9bR)-9-hydroxy-2,2-dimethyl-octahydro-[1,3]dioxino[4,5,6-hi]indolizin-8-yl ester

butyryl chloride

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