trans-1-Methyl-4-carboxy-5-(3-pyridyl)-2-pyrrolidinone

Base Information

• Chemical Name: trans-1-Methyl-4-carboxy-5-(3-pyridyl)-2-pyrrolidinone
• CAS No.: 33224-01-0
• Molecular Formula: C11H12 N2 O3
• Molecular Weight: 220.228
• Hs Code.: 2933990090
• European Community (EC) Number: 626-012-1,828-543-6
• Nikkaji Number: J383.018G
• ChEMBL ID: CHEMBL2165407
• Mol file: 33224-01-0.mol

Synonyms:33224-01-0;trans-1-Methyl-4-carboxy-5-(3-pyridyl)-2-pyrrolidinone;trans-4-Cotininecarboxylic acid;(2S,3S)-1-methyl-5-oxo-2-(pyridin-3-yl)pyrrolidine-3-carboxylic acid;(2S,3S)-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carboxylic acid;3-Pyrrolidinecarboxylic acid, 1-methyl-5-oxo-2-(3-pyridinyl)-, (2S,3S)-;trans-4'-Carboxycotinine;161171-06-8;TimTec1_003237;trans-1-Methyl-5-oxo-2-(pyridin-3-yl)pyrrolidine-3-carboxylic acid;SCHEMBL2637052;CHEMBL2165407;HMS1543D03;AKOS015955815;trans-4-Cotininecarboxylic acid, 97%;AS-72368;CS-0287416;M1053;D91434;EN300-317929;J-019095;Z2306740458;trans-1-Methyl-5-oxo-2-(pyridin-3-yl)pyrrolidine-3-carboxylicacid;rac-(2R,3R)-1-methyl-5-oxo-2-(pyridin-3-yl)pyrrolidine-3-carboxylic acid

Chemical Property of trans-1-Methyl-4-carboxy-5-(3-pyridyl)-2-pyrrolidinone

Chemical Property:

• Appearance/Colour: White Crystalline Solid
• Vapor Pressure: 3.6E-10mmHg at 25°C
• Melting Point: 194-195 °C(lit.)
• Refractive Index: 1.583
• Boiling Point: 483.8°Cat760mmHg
• PKA: 3.94±0.40(Predicted)
• Flash Point: 246.4°C
• PSA: 70.50000
• Density: 1.327g/cm³
• LogP: 0.62350
• Storage Temp.: Inert atmosphere,Room Temperature
• XLogP3: -0.6
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 220.08479225
• Heavy Atom Count: 16
• Complexity: 306

Purity/Quality:

98%,99%, ^*data from raw suppliers

(2S)-trans-4-CotininecarboxylicAcid ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xi
• Statements: 36/37/38
• Safety Statements: 26-37/39

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: CN1C(C(CC1=O)C(=O)O)C2=CN=CC=C2
• Isomeric SMILES: CN1[C@@H]([C@H](CC1=O)C(=O)O)C2=CN=CC=C2
• Uses: A major metabolite of nicotine in humans trans-4-Cotininecarboxylic acid was used in the preparation of cotinine-conjugated horseradish peroxidase during immunoblot analysis. Anion of trans-4-cotininecarboxylic acid has been employed as pyridyl-carboxylate ligand in the preparation of polymeric copper(II) complex.

Technology Process of trans-1-Methyl-4-carboxy-5-(3-pyridyl)-2-pyrrolidinone

There total 2 articles about trans-1-Methyl-4-carboxy-5-(3-pyridyl)-2-pyrrolidinone 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:

rac trans-4-cotinine carboxylic acid → (2R,3R)-cotinine carboxylic acid + (2S,3S)-1-methyl-5-oxo-2-(pyridin-3-yl)pyrrolidine-3-carboxylic acid (33224-01-0)

Guidance literature:

With ammonium formate; In methanol; at 20 ℃; Reagent/catalyst; Solvent; Resolution of racemate;

DOI:10.1002/chir.22985

Reference yield:

→ (2S,3S)-1-methyl-5-oxo-2-(pyridin-3-yl)pyrrolidine-3-carboxylic acid (33224-01-0)

Guidance literature:

aus (6) u. succinic anhydride;

DOI:10.1021/jo00973a046

Reference yield:

C39H59NO15 + Fmoc-D-Lys(BOC)-OH (92122-45-7) + Nα-fluorenyl-9-methoxycarbonyl-D-Met (71989-28-1,144701-23-5,112883-40-6) + N-(9-fluorenylmethoxycarbonyl)-D-valine (84624-17-9) + (2S,3S)-1-methyl-5-oxo-2-(pyridin-3-yl)pyrrolidine-3-carboxylic acid (33224-01-0) + Fmoc-D-Tyr(O-tBu)-OH (118488-18-9,204384-67-8) + 1-tert-butoxycarbonyl-N-[(9-fluorenyl)methoxycarbonyl]-D-tryptophan (163619-04-3) → wkymvm-NH2 (187986-11-4,187986-17-0)

Guidance literature:

Nα-fluorenyl-9-methoxycarbonyl-D-Met; With 4-methyl-morpholine; benzotriazol-1-ol; O-(1H-benzotriazol-1-yl)-N,N,N',N'-tetramethyluronium hexafluorophosphate; In N,N-dimethyl-formamide; at 20 ℃; for 2h; MBHA link amide resin Automated synthesizer;

With piperidine; In N,N-dimethyl-formamide; at 20 ℃; for 0.166667h; MBHA link amide resin Automated synthesizer;

C₃₉H₅₉NO₁₅; Fmoc-D-Lys(BOC)-OH; Nα-fluorenyl-9-methoxycarbonyl-D-Met; N-(9-fluorenylmethoxycarbonyl)-D-valine; (2S,3S)-1-methyl-5-oxo-2-(pyridin-3-yl)pyrrolidine-3-carboxylic acid; Fmoc-D-Tyr(O-tBu)-OH; 1-tert-butoxycarbonyl-N-[(9-fluorenyl)methoxycarbonyl]-D-tryptophan; Further stages;

Downstream raw materials:

trans-1-Methyl-4-methoxycarbonyl-5-(3-pyridyl)-2-pyrrolidinon

W peptide

wkymvm-NH₂

Refernces