3-((2S,4S)-4-Mercaptopyrrolidine-2-carboxamido)benzoic acid hydrochloride

Base Information

• Chemical Name: 3-((2S,4S)-4-Mercaptopyrrolidine-2-carboxamido)benzoic acid hydrochloride
• CAS No.: 219909-83-8
• Molecular Formula: C₁₂H₁₄N₂O₃S*ClH
• Molecular Weight: 302.782
• Hs Code.: 2933990090
• European Community (EC) Number: 606-882-9
• UNII: P024OE4203
• DSSTox Substance ID: DTXSID90176420
• Wikidata: Q27285948
• Mol file: 219909-83-8.mol

Synonyms:219909-83-8;3-((2S,4S)-4-Mercaptopyrrolidine-2-carboxamido)benzoic acid hydrochloride;3-[(2S,4S)-4-mercaptopyrrolidine-2-carboxamido]benzoic acid hydrochloride;3-(((2S,4S)-4-Sulfanylpyrrolidine-2-carbonyl)amino)benzoic acid hydrochloride;P024OE4203;3-[[(2S,4S)-4-sulfanylpyrrolidine-2-carbonyl]amino]benzoic acid;hydrochloride;3-((2S,4S)-4-Mercaptopyrrolidine-2-carboxamido)benzoic Acid HCl;Benzoic acid, 3-((((2S,4S)-4-mercapto-2-pyrrolidinyl)carbonyl)amino)-, hydrochloride (1:1);3-[[[(2S, 4S)-4-mercapto-1-[(4-nitrobenzyloxy)carbonyl]-2-pyrrolidinyl]carbonyl]amino]-(4-nitrobenzyl)benzoate;SCHEMBL15201265;UNII-P024OE4203;DTXSID90176420;AKOS016008894;AC-8375;NS00027017;A815812;Q27285948;3-((2S,4S)-4-Mercaptopyrrolidine-2-carboxamido)benzoicacidhydrochloride

Chemical Property of 3-((2S,4S)-4-Mercaptopyrrolidine-2-carboxamido)benzoic acid hydrochloride

Chemical Property:

• Vapor Pressure: 1.46E-13mmHg at 25°C
• Melting Point: 212 °C
• Boiling Point: 564.1 °C at 760 mmHg
• Flash Point: 295 °C
• PSA: 117.23000
• LogP: 2.18740
• Storage Temp.: Inert atmosphere,Room Temperature
• Solubility.: DMSO (Slightly), Methanol (Slightly), Phosphoric Acid (Slightly), Water (Slightl
• Hydrogen Bond Donor Count: 5
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 302.0491912
• Heavy Atom Count: 19
• Complexity: 337

Purity/Quality:

99%, ^*data from raw suppliers

3-((2S,4S)-4-Mercaptopyrrolidine-2-carboxamido)benzoicAcidHydrochloride ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1C(CNC1C(=O)NC2=CC=CC(=C2)C(=O)O)S.Cl
• Isomeric SMILES: C1[C@@H](CN[C@@H]1C(=O)NC2=CC=CC(=C2)C(=O)O)S.Cl
• Uses: 3-((2S,4S)-4-Mercaptopyrrolidine-2-carboxamido)benzoic Acid Hydrochloride is used as a reactant in the synthesis of a carbapenem antibiotic; Ertapenem Sodium.

Technology Process of 3-((2S,4S)-4-Mercaptopyrrolidine-2-carboxamido)benzoic acid hydrochloride

There total 14 articles about 3-((2S,4S)-4-Mercaptopyrrolidine-2-carboxamido)benzoic acid hydrochloride 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: 98.0%

C5H8NOS(1+)*Cl(1-) + meta-aminobenzoic acid (99-05-8,159139-79-4) → C12H15N2O3S(1+)*Cl(1-) (219909-83-8)

Guidance literature:

In propan-1-ol; at 70 ℃; for 4h; Temperature; Solvent;

Reference yield:

C27H24N4O9S → (2S-cis)-3-[[(4-mercapto-2-pyrrolidinyl)carbonyl]amino]benzoic acid monohydrochloride (219909-83-8)

Guidance literature:

With hydrogenchloride; 5%-palladium/activated carbon; hydrogen; In tetrahydrofuran; ethanol; at 30 - 40 ℃; under 7500.75 Torr;

Reference yield:

(2S,4S)-2-[[(3-carboxyphenyl)amino]carbonyl]-4-mercapto-1-(4-nitrobenzyl)pyrrolidine carboxylate (202467-69-4) → (2S-cis)-3-[[(4-mercapto-2-pyrrolidinyl)carbonyl]amino]benzoic acid monohydrochloride (219909-83-8)

Guidance literature:

With hydrogenchloride; 5%-palladium/activated carbon; hydrogen; In tetrahydrofuran; ethanol; at 30 - 40 ℃; under 7500.75 Torr;

upstream raw materials:

3-{[(2S,4S)-1-(Diisopropoxy-phosphoryl)-4-mercapto-pyrrolidine-2-carbonyl]-amino}-benzoic acid

N‐(O,O‐diisopropylphosphoryl)-trans-4‐hydroxy-L-proline

meta-aminobenzoic acid

(1S)-(3-oxo-2-thio-5-azabicyclo[2.2.1]hept-5-yl)phosphonic acid bis(1-methylethyl) ester

Refernces

• 1、 -. "A luer Ertapenem, luer he lateral chain and its preparation method". . . Retrieved 2017/07/14.