rac-Cotinine-d3

Base Information

• Chemical Name: rac-Cotinine-d3
• CAS No.: 66269-66-7
• Molecular Formula: C₁₀H₁₂N₂O
• Molecular Weight: 179.194
• European Community (EC) Number: 621-469-3,804-120-1
• DSSTox Substance ID: DTXSID201339943
• Nikkaji Number: J2.220.135B
• Mol file: 66269-66-7.mol

Synonyms:rac-Cotinine-d3;(+/-)-Cotinine-d3;110952-70-0;rac Cotinine-d3;66269-66-7;(Rac)-Cotinine-d3;5-pyridin-3-yl-1-(trideuteriomethyl)pyrrolidin-2-one;Cotinine-d3;(+/-)-Cotinine-(methyl-d3);rac-Cotinine-D3;1-(Methyl-d3)-5-(3-pyridinyl)-2-pyrrolidinone;(+/-)-1-(Methyl-d3)-5-(3-pyridinyl)-2-pyrrolidinone;1-Methyl-d3-5-(3-pyridyl)pyrrolidin-2-one;Discontinued, see C725005;HY-B1178S;UIKROCXWUNQSPJ-FIBGUPNXSA-N;DTXSID201339943;(+/-)-Cotinine-d3 (N-methyl-d3);rac-Cotinine-D3 0.1 mg/ml in Methanol;rac-Cotinine-D3 1.0 mg/ml in Methanol;rac-Cotinine-d3 (0.1 mg/mL in Methanol);CS-0226200;(+/-)-Cotinine-(methyl-d3), 99 atom % D;D98963;1-(?H?)methyl-5-(pyridin-3-yl)pyrrolidin-2-one;2-Pyrrolidinone, 1-(methyl-d3)-5-(3-pyridinyl)-;J-002491

Chemical Property of rac-Cotinine-d3

Chemical Property:

• Melting Point: 40-42 °C(lit.)
• Boiling Point: 250 °C150 mm Hg(lit.)
• Flash Point: 11 °C
• PSA: 33.20000
• LogP: 1.31280
• Storage Temp.: 2-8°C
• XLogP3: -0.3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 179.113793248
• Heavy Atom Count: 13
• Complexity: 205

Purity/Quality:

97% ^*data from raw suppliers

Cotinine-methyl-d3 ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xn,T,F
• Hazard Codes: Xn,T,F
• Statements: 22-36/37/38-39/23/24/25-23/24/25-11
• Safety Statements: 26-45-36/37-16-7

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CN1C(CCC1=O)C2=CN=CC=C2
• Isomeric SMILES: [2H]C([2H])([2H])N1C(CCC1=O)C2=CN=CC=C2
• Uses: (+/-)-ortho-Cotinine-d3 is an isotopic labeled compound of Cotine (C725000); a major metabolite of Nicotine (N412450) in humans, a carcinogen.

Technology Process of rac-Cotinine-d3

There total 1 articles about rac-Cotinine-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:

→ 2-Cotinin-methyl-d3 (66269-66-7)

Guidance literature:

Ester 8a, CD3NH2*HCl, NaBH3CN (Ausb. 17percent);

DOI:10.1021/jo00408a025