Nicotinic-d4 Acid

Base Information

• Chemical Name: Nicotinic-d4 Acid
• CAS No.: 66148-15-0
• Molecular Formula: C₆H₅NO₂
• Molecular Weight: 127.079
• European Community (EC) Number: 689-511-3
• DSSTox Substance ID: DTXSID00480080
• Nikkaji Number: J2.588.856A
• Wikidata: Q82314589
• Mol file: 66148-15-0.mol

Synonyms:Nicotinic-d4 Acid;66148-15-0;Nicotinic Acid-d4;Niacin-d4;2,4,5,6-Tetradeuteriopyridine-3-carboxylic acid;3-Pyridine-d4-carboxylic acid;Nicotinic acid-(ring-d4);d4-nicotinic acid;SCHEMBL1817986;Nicotinic-2,4,5,6-d4 acid;DTXSID00480080;(?H?)pyridine-3-carboxylic acid;CHEBI:145116;HY-B0143S2;AKOS015892285;3-Pyridine-2,4,5,6-d4-carboxylicacid;CS-0203031;D98970;A935322;Nicotinic acid-(ring-d4), >=98 atom % D, >=98% (CP)

Chemical Property of Nicotinic-d4 Acid

Chemical Property:

• Vapor Pressure: 0.000836mmHg at 25°C
• Melting Point: 236-239 °C
• Refractive Index: 1.57
• Boiling Point: 292.5 °C at 760 mmHg
• Flash Point: 130.7 °C
• PSA: 50.19000
• Density: 1.335 g/cm³
• LogP: 0.77980
• Storage Temp.: Refrigerator
• Solubility.: DMSO (Slightly, Heated), Methanol (Slightly, Heated)
• XLogP3: 0.4
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 127.057135386
• Heavy Atom Count: 9
• Complexity: 114

Purity/Quality:

99% ^*data from raw suppliers

Nicotinic Acid-d4 ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 36/37/38
• Safety Statements: 26-36

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=CN=C1)C(=O)O
• Isomeric SMILES: [2H]C1=C(C(=C(N=C1[2H])[2H])C(=O)O)[2H]
• Uses: Nicotinic acid-(ring-d4) can be used as an internal standard for the quantification of nicotinic acid in the biological sample by gas chromatography-mass spectrometry (GC-MS). It can be also used as a precursor for the preparation of N′-nitrosonornicotine-2,4,5,6-d4 derivative.

Technology Process of Nicotinic-d4 Acid

There total 3 articles about Nicotinic-d4 Acid 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:

nicotinic acid (59-67-6) → d4-nicotinic acid (66148-15-0)

Guidance literature:

With hydrogen; water-d2; palladium on activated charcoal; for 24h; under 760 Torr; Heating;

DOI:10.1016/j.tet.2006.08.088

Reference yield:

sodium nicotinate (54-86-4) → d4-nicotinic acid (66148-15-0)

Guidance literature:

With deuterated Raney nickel; In water-d2; at 70 - 80 ℃; for 18h;

DOI:10.1016/S0040-4039(01)81217-X

Reference yield:

→ d4-nicotinic acid (66148-15-0)

Guidance literature:

/BRN= 387746/ (IV), n-BuLi, CO2, HCl;

DOI:10.1002/jlcr.2580130402

upstream raw materials:

sodium nicotinate

nicotinic acid

Refernces

• 1、 Esaki, Hiroyoshi,Ito, Nobuhiro,Sakai, Shino,Maegawa, Tomohiro,Monguchi, Yasunari,Sajiki, Hironao. "General method of obtaining deuterium-labeled heterocyclic compounds using neutral D2O with heterogeneous Pd/C". . p. 10954 - 10961. Retrieved 2007/10/03.