N-Acetyl-L-cysteine-d3

Base Information

• Chemical Name: N-Acetyl-L-cysteine-d3
• CAS No.: 131685-11-5
• Molecular Formula: C₅H₉NO₃S
• Molecular Weight: 166.174
• European Community (EC) Number: 873-825-4
• Mol file: 131685-11-5.mol

Synonyms:N-Acetyl-L-cysteine-d3;131685-11-5;N-Acetyl-d3-L-cysteine;Acetylcysteine-d3;L-Cysteine, N-(acetyl-d3)- (9CI);(2R)-3-sulfanyl-2-[(2,2,2-trideuterioacetyl)amino]propanoic acid;N-(Acetyl-d3)-L-cysteine;N-trideuteroacetyl-l-cysteine;HY-B0215S;CS-T-47181;CS-0377157;C90393;J-006035;(2R)-2-[(2,2,2-?H?)acetamido]-3-sulfanylpropanoic acid

Chemical Property of N-Acetyl-L-cysteine-d3

Chemical Property:

• Appearance/Colour: Off-white solid
• Melting Point: 98-100 °C
• Refractive Index: 1.519
• Boiling Point: 407.678 °C at 760 mmHg
• Flash Point: 200.357 °C
• PSA: 105.20000
• Density: 1.319 g/cm³
• LogP: -0.10360
• Storage Temp.: -20°C Freezer
• Solubility.: DMSO (Slightly), Methanol (Slightly), Water (Slightly, Sonicated)
• XLogP3: 0.4
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 166.04914456
• Heavy Atom Count: 10
• Complexity: 148

Purity/Quality:

98%min ^*data from raw suppliers

N-Acetyl-L-cysteine-d3 ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(=O)NC(CS)C(=O)O
• Isomeric SMILES: [2H]C([2H])([2H])C(=O)N[C@@H](CS)C(=O)O
• Uses: A labelled metabolite of Methyl isocyanate.

Technology Process of N-Acetyl-L-cysteine-d3

There total 2 articles about N-Acetyl-L-cysteine-d3 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: 85.0%

N-[2H3]Acetyl-S-benzylcysteine (201404-15-1) → N-(acetyl-d3)-L-cysteine (131685-11-5)

Guidance literature:

With sodium; In ammonia;

DOI:10.1021/tx970020n

Reference yield:

cysteine disulfide (56-89-3,349-46-2,923-32-0,6020-39-9,24645-67-8,35100-73-3,40143-67-7) + Acetic anhydride-d6 (16649-49-3) → N-(acetyl-d3)-L-cysteine (131685-11-5)

Guidance literature:

cysteine disulfide; Acetic anhydride-d6; With sodium hydroxide; at 20 ℃; Cooling with ice;

With diothiothreitol; at 20 ℃; for 1h;

DOI:10.1016/j.freeradbiomed.2009.10.025

Reference yield:

Phenyl glycidyl ether (122-60-1,71031-02-2) + N-(acetyl-d3)-L-cysteine (131685-11-5) → C14H16(2)H3NO5S

Guidance literature:

With triethylamine; In ethanol; water; at 20 ℃;

DOI:10.1021/tx970020n

upstream raw materials:

N-[2H₃]Acetyl-S-benzylcysteine

cysteine disulfide

Acetic anhydride-d6

Refernces

• 1、 De Rooij, Ben M.,Commandeur, Jan N. M.,Hommes, John W.,Aalbers, Tom,Groot, Ed J.,Vermeulen, Nico P. E.. "Urinary metabolite profile of phenyl and o-cresyl glycidyl ether in rats: Identification of a novel pathway leading to N-acetylserine O- conjugates". . p. 111 - 118. Retrieved 1998.