Zolmitriptan 2-carboxylic acid ethyl ester

Base Information

• Chemical Name: Zolmitriptan 2-carboxylic acid ethyl ester
• CAS No.: 191864-24-1
• Molecular Formula: C19H25N3O4
• Molecular Weight: 359.425
• Hs Code.: 2934990002
• UNII: 856I63228M
• Wikidata: Q27269604
• Mol file: 191864-24-1.mol

Synonyms:191864-24-1;Zolmitriptan 2-carboxylic acid ethyl ester;UNII-856I63228M;856I63228M;(S)-Ethyl 3-(2-(dimethylamino)ethyl)-5-((2-oxooxazolidin-4-yl)methyl)-1H-indole-2-carboxylate;1H-Indole-2-carboxylic acid, 3-(2-(dimethylamino)ethyl)-5-(((4S)-2-oxo-4-oxazolidinyl)methyl)-, ethyl ester;ethyl 3-[2-(dimethylamino)ethyl]-5-[[(4S)-2-oxo-1,3-oxazolidin-4-yl]methyl]-1H-indole-2-carboxylate;(S)-3-[2-(Dimethylamino)ethyl]-5-[[(4S)-2-oxo-4-oxazolidinyl]methyl]-1H-indole-2-carboxylic Acid Eth;(S)-Ethyl 3-[2-(dimethylamino)ethyl]-5-[(2-oxooxazolidin-4-yl)methyl]-1H-indole-2-carboxylate;ethyl 3-[2-(dimethylamino)ethyl]-5-{[(4S)-2-oxo-1,3-oxazolidin-4-yl]methyl}-1H-indole-2-carboxylate;SCHEMBL4077871;WKXOFVDKSFHGRL-ZDUSSCGKSA-N;Q27269604;(S)-3-(2-dimethylaminoethyl)-5-[2-oxo-1,3-oxazolidin-4-ylmethyl]-1H-indol-2-carboxylic acid ethyl ester;ethyl (S)-3-(2-(dimethylamino)ethyl)-5-((2-oxooxazolidin-4-yl)methyl)-1H-indole-2-carboxylate

Chemical Property of Zolmitriptan 2-carboxylic acid ethyl ester

Chemical Property:

• Boiling Point: 628.3±55.0 °C(Predicted)
• PKA: 12.52±0.40(Predicted)
• PSA: 87.15000
• Density: 1.237±0.06 g/cm3(Predicted)
• LogP: 1.73960
• XLogP3: 2.7
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 8
• Exact Mass: 359.18450629
• Heavy Atom Count: 26
• Complexity: 513

Purity/Quality:

99% ^*data from raw suppliers

(S)-3-[2-(Dimethylamino)ethyl]-5-[[(4S)-2-oxo-4-oxazolidinyl]methyl]-1H-indole-2-carboxylicAcidEthylEster ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCOC(=O)C1=C(C2=C(N1)C=CC(=C2)CC3COC(=O)N3)CCN(C)C
• Isomeric SMILES: CCOC(=O)C1=C(C2=C(N1)C=CC(=C2)C[C@H]3COC(=O)N3)CCN(C)C
• Uses: (S)-3-[2-(Dimethylamino)ethyl]-5-[[(4S)-2-oxo-4-oxazolidinyl]methyl]-1H-indole-2-carboxylic Acid Ethyl Ester, is a derivative of Zolmitriptan (Z639000), a Serotonin 5HTID-receptor agonist. (S)-3-[2-(Dimethylamino)ethyl]-5-[[(4S)-2-oxo-4-oxazolidinyl]methyl]-1H-indole-2-carboxylic Acid Ethyl Ester (Zolmitriptan USP Related Compound D), is a derivative of Zolmitriptan (Z639000), a Serotonin 5HTID-receptor agonist.

Technology Process of Zolmitriptan 2-carboxylic acid ethyl ester

There total 13 articles about Zolmitriptan 2-carboxylic acid ethyl ester 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: 91.0%

(S)-5-(2-oxo-1,3-oxazolidin-4-ylmethyl)-3-[(2-toluen-4-sulphonyloxy)ethyl]-1H-indol-2-carboxylic acid ethyl ester (659738-68-8) + dimethyl amine (124-40-3) → ethyl 3-(2-dimethylaminoethyl)-5-[(4S)-2-oxooxazolidin-4-ylmethyl]-1H-indole-2-carboxylate (191864-24-1)

Guidance literature:

In ethanol; at 50 ℃; for 20h;

Reference yield:

formaldehyd (50-00-0,30525-89-4,61233-19-0) + ethyl (S)-3-(2-aminoethyl)-5-((2-oxooxazolidin-4-yl)methyl)-1H-indole-2-carboxylate hydrochloride (868622-22-4) → ethyl 3-(2-dimethylaminoethyl)-5-[(4S)-2-oxooxazolidin-4-ylmethyl]-1H-indole-2-carboxylate (191864-24-1)

Guidance literature:

formaldehyd; ethyl (S)-3-(2-aminoethyl)-5-((2-oxooxazolidin-4-yl)methyl)-1H-indole-2-carboxylate hydrochloride; With sodium cyanoborohydride; sodium carbonate; acetic acid; In methanol; water; at -5 - 20 ℃; pH=7;

With sodium carbonate; In methanol; water; at 0 ℃;

Reference yield:

methanol (67-56-1) + formaldehyd (50-00-0,30525-89-4,61233-19-0) + ethyl (S)-3-[2-(1,3-dioxoisoindolin-2-yl)ethyl]-5-[(2-oxooxazolidin-4-yl)methyl]-1H-indole-2-carboxylate (868622-21-3) → C18H23N3O4 + ethyl 3-(2-dimethylaminoethyl)-5-[(4S)-2-oxooxazolidin-4-ylmethyl]-1H-indole-2-carboxylate (191864-24-1)

Guidance literature:

ethyl (S)-3-[2-(1,3-dioxoisoindolin-2-yl)ethyl]-5-[(2-oxooxazolidin-4-yl)methyl]-1H-indole-2-carboxylate; With methylamine; In methanol; at 20 - 30 ℃; for 4.5h;

methanol; formaldehyd; With sodium cyanoborohydride; acetic acid; In water; at 0 - 5 ℃; pH=6.5 - 7;

With potassium carbonate; In methanol; water; at 0 - 5 ℃;

upstream raw materials:

L-phenylalanine

2-acetyl-5-dimethylaminopentanoic acid ethyl ester

4-nitro-3-phenyl-L-alanine

3-(dimethylamino)propyl chloride hydrochloride

Downstream raw materials:

zolmitriptan

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