Ethyl Nicotinate-d4

Base Information

• Chemical Name: Ethyl Nicotinate-d4
• CAS No.: 66148-16-1
• Molecular Formula: C8H5D4NO2
• Molecular Weight: 155.19
• DSSTox Substance ID: DTXSID80481353
• Nikkaji Number: J1.229.330E

Synonyms:Ethyl Nicotinate-d4;66148-16-1;ethyl 2,4,5,6-tetradeuteriopyridine-3-carboxylate;3-Pyridine-2,4,5,6-d4-carboxylic acid, ethyl ester;ETHYL NICOTINATE-2,4,5,6-D4;Nicaethan-d4;Nikethan-d4;Ethyl (~2~H_4_)pyridine-3-carboxylate;SCHEMBL14867824;DTXSID80481353;HY-W246043;CS-0374700;D98969

Chemical Property of Ethyl Nicotinate-d4

Chemical Property:

• PSA: 39.19000
• LogP: 1.25830
• XLogP3: 1.3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 155.088435514
• Heavy Atom Count: 11
• Complexity: 136

Purity/Quality:

≥98%; ≥98% atom D ^*data from raw suppliers

Ethyl Nicotinate-d4 ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCOC(=O)C1=CN=CC=C1
• Isomeric SMILES: [2H]C1=C(C(=C(N=C1[2H])[2H])C(=O)OCC)[2H]
• Uses: As a nicotinic acid derivative, Ethyl Nicotinate-d4 can be used for skin-conditioning cosmetics.

Technology Process of Ethyl Nicotinate-d4

There total 1 articles about Ethyl Nicotinate-d4 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:

→ 2,4,5,6-tetradeuterio-nicotinic acid ethyl ester (66148-16-1)

Guidance literature:

entspr. Saeure, SOCl2, C2H5OH;

DOI:10.1002/jlcr.2580130402

Reference yield: 89.0%

1-methyl-pyrrolidin-2-one (872-50-4,26138-58-9) + 2,4,5,6-tetradeuterio-nicotinic acid ethyl ester (66148-16-1) → 3-(2,4,5,6-tetradeuterio-nicotinoyl)-1-methyl-pyrrolidin-2-one (764661-22-5)

Guidance literature:

1-methyl-pyrrolidin-2-one; With n-butyllithium; diisopropylamine; In diethyl ether; at -78 - -15 ℃; for 0.333333h;

2,4,5,6-tetradeuterio-nicotinic acid ethyl ester; In diethyl ether; at -78 - 20 ℃;

DOI:10.1007/s00706-003-0152-8

Reference yield: 60.0%

4-butanolide (96-48-0) + 2,4,5,6-tetradeuterio-nicotinic acid ethyl ester (66148-16-1) → pyridine[D4]-4-hydroxy-1-(3-pyridyl)-1-butanone (1132666-98-8)

Guidance literature:

4-butanolide; 2,4,5,6-tetradeuterio-nicotinic acid ethyl ester; With sodium methylate; In benzene; at 20 ℃; for 1h;

With hydrogenchloride; at 20 ℃; for 1h; pH=2; Further stages.;

DOI:10.1002/jlcr.1508

Downstream raw materials:

3-(2,4,5,6-tetradeuterio-nicotinoyl)-1-methyl-pyrrolidin-2-one

3-(2,4,5,6-tetradeuterio-nicotinoyl)pyrrolidin-2-one

[pyridine-D₄]-3-pyridine carboxaldehyde

pyridine[D₄]-4-hydroxy-1-(3-pyridyl)-1-butanone

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