N-Desmethylondansetron

Base Information

• Chemical Name: N-Desmethylondansetron
• CAS No.: 99614-14-9
• Molecular Formula: C17H17 N3 O
• Molecular Weight: 279.341
• Hs Code.: 2933990090
• UNII: 31S56S12GI
• DSSTox Substance ID: DTXSID301145416
• Nikkaji Number: J478.047G
• Wikidata: Q27256076
• Mol file: 99614-14-9.mol

Synonyms:99614-14-9;N-Desmethylondansetron;N-Demethyl Ondansetron;3-[(2-methylimidazol-1-yl)methyl]-1,2,3,9-tetrahydrocarbazol-4-one;3-((2-methyl-1H-imidazol-1-yl)methyl)-2,3-dihydro-1H-carbazol-4(9H)-one;UNII-31S56S12GI;31S56S12GI;1,2,3,9-TETRAHYDRO-3-[(2-METHYL-1H-IMIDAZOLE-1-YL)METHYL]-4H-CARBAZOL-4-ONE;1,2,3,9-Tetrahydro-3-[(2-methyl-1H-imidazol-1-yl)methyl]-4H-carbazol-4-one;(3RS)-3-((2-Methyl-1H-imidazol-1-yl)methyl)-1,2,3,9-tetrahydro-4H-carbazol-4-one;4H-Carbazol-4-one, 1,2,3,9-tetrahydro-3-((2-methyl-1H-imidazol-1-yl)methyl)-;Ondansetron hydrochloride dihydrate impurity H [EP];(3RS)-3-[(2-Methyl-1H-imidazol-1-yl)methyl]-1,2,3,9-tetrahydro-4H-carbazol-4-one (N-Demethylondansetron);Ondansetron Hydrochloride Dihydrate Imp. H (EP);Ondansetron Imp. H (EP);(3RS)-3-[(2-Methyl-1H-imidazol-1-yl)methyl]-1,2,3,9-tetrahydro-4H-carbazol-4-one;N-Demethylondansetron;Ondansetron Hydrochloride Dihydrate Impurity H;Ondansetron Impurity H;1,2,3,9-Tetrahydro-3-[(2-methyl-1H-imidazole-1)methyl]-4H-carbazol-4-one;N-Desmethyl-ondansetron;SCHEMBL3994101;NTOYQHBABVCYMC-UHFFFAOYSA-N;DTXSID301145416;AKOS015967235;FT-0665730;A846053;Q27256076;ONDANSETRON HYDROCHLORIDE DIHYDRATE IMPURITY H [EP IMPURITY];3-((2-methyl-1H-imidazol-1-yl)methyl)-1,2,3,9-tetrahydro-4H-carbazol-4-one

Chemical Property of N-Desmethylondansetron

Chemical Property:

• Vapor Pressure: 3.66E-12mmHg at 25°C
• Melting Point: 234-236 ºC
• Refractive Index: 1.707
• Boiling Point: 550.4 ºC at 760 mmHg
• PKA: 15.70±0.40(Predicted)
• Flash Point: 286.7 ºC
• PSA: 50.68000
• Density: 1.33 g/cm³
• LogP: 3.11810
• XLogP3: 2.3
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 279.137162174
• Heavy Atom Count: 21
• Complexity: 413

Purity/Quality:

98% ^*data from raw suppliers

N-DemethylOndansetron ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=NC=CN1CC2CCC3=C(C2=O)C4=CC=CC=C4N3
• Uses: A metabolite of Ondansetron

Technology Process of N-Desmethylondansetron

There total 2 articles about N-Desmethylondansetron 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:

ondanserton (99614-02-5,99614-58-1,99614-60-5,116002-70-1) → 1,2,3,9-Tetrahydro-3-[(2-methyl-1H-imidazolyl-1-yl)methyl]-4H-carbazol-4-one (99614-14-9) + 7-Hydroxyondansetron + 8-Hydroxyondansetron (126671-71-4)

Guidance literature:

With NADPH-regenerating system; magnesium chloride; rat hepatic microsome; In phosphate buffer; at 37 ℃; pH=7.4; Further Variations:; Reagents; Enzyme kinetics;

DOI:10.3109/00498259609052492

Reference yield:

→ 1,2,3,9-Tetrahydro-3-[(2-methyl-1H-imidazolyl-1-yl)methyl]-4H-carbazol-4-one (99614-14-9)

Guidance literature:

Reference yield:

dimethyl sulfate (77-78-1) + 1,2,3,9-Tetrahydro-3-[(2-methyl-1H-imidazolyl-1-yl)methyl]-4H-carbazol-4-one (99614-14-9) → ondanserton (99614-02-5,99614-58-1,99614-60-5,116002-70-1)

Guidance literature:

In N-methyl-acetamide;

upstream raw materials:

ondanserton

Downstream raw materials:

ondanserton

Refernces

• 1、 -. "Tetrahydrocarbazolone derivatives". . . Retrieved 2008/06/13.
• 2、 -. "1,2,3,9-tetrahydro-3-imidazol-1-ylmethyl-4H-carbazol-4-ones, composition containing them, and method of using them to treat neuronal 5HT function disturbances". . . Retrieved 2008/06/13.