Methyl 4-({[(2S)-pyrrolidin-2-yl]methyl}sulfanyl)benzoate

Base Information

Chemical Name:Methyl 4-({[(2S)-pyrrolidin-2-yl]methyl}sulfanyl)benzoate
CAS No.:922529-25-7
Molecular Formula:C13H17NO2S
Molecular Weight:251.349
Hs Code.:
DSSTox Substance ID:DTXSID50582306
Wikidata:Q82473697

Synonyms:922529-25-7;DTXSID50582306;Methyl 4-({[(2S)-pyrrolidin-2-yl]methyl}sulfanyl)benzoate

Suppliers and Price of Methyl 4-({[(2S)-pyrrolidin-2-yl]methyl}sulfanyl)benzoate

Supply Marketing:

Business phase:: The product has achieved commercial mass production^*data from LookChem market partment

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Chemical Property of Methyl 4-({[(2S)-pyrrolidin-2-yl]methyl}sulfanyl)benzoate

Chemical Property:

XLogP3:2.4
Hydrogen Bond Donor Count:1
Hydrogen Bond Acceptor Count:4
Rotatable Bond Count:5
Exact Mass:251.09799996
Heavy Atom Count:17
Complexity:252

Purity/Quality:

Safty Information:

Pictogram(s):
Hazard Codes:

MSDS Files:: SDS file from LookChem

Useful:

Canonical SMILES:COC(=O)C1=CC=C(C=C1)SCC2CCCN2
Isomeric SMILES:COC(=O)C1=CC=C(C=C1)SC[C@@H]2CCCN2

Technology Process of Methyl 4-({[(2S)-pyrrolidin-2-yl]methyl}sulfanyl)benzoate

There total 4 articles about Methyl 4-({[(2S)-pyrrolidin-2-yl]methyl}sulfanyl)benzoate 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: 92.0%

: 922529-42-8
methyl 4-[1-(tert-butoxycarbonyl)-(2S)-pyrrolidinyl]methylthiobenzoate

: 922529-25-7
methyl 4-[(2S)-pyrrolidinyl]methylthiobenzoate

Guidance literature:: With trifluoroacetic acid; In dichloromethane; at 20 ℃; for 1.5h;
DOI:10.1248/cpb.54.1515

Reference yield:

: 922529-41-7
1-(tert-butoxycarbonyl)-(2S)-pyrrolidinylmethyl 4-iodophenyl sulfide

: 922529-25-7
methyl 4-[(2S)-pyrrolidinyl]methylthiobenzoate

Guidance literature:: Multi-step reaction with 2 steps

1: 93 percent / Pd(OAc)2; 1,3-bis(diphenylphosphino)propane / dimethylsulfoxide / 12 h / 70 °C

2: 92 percent / TFA / CH₂Cl₂ / 1.5 h / 20 °C

With palladium diacetate; 1,3-bis-(diphenylphosphino)propane; trifluoroacetic acid; In dichloromethane; dimethyl sulfoxide;
DOI:10.1248/cpb.54.1515

Reference yield:

: 52928-01-5
4-iodothiophenol

: 922529-25-7
methyl 4-[(2S)-pyrrolidinyl]methylthiobenzoate

Guidance literature:: Multi-step reaction with 3 steps

1: 53 percent / aq. KOH; pyridine / 4 h / 20 °C

2: 93 percent / Pd(OAc)2; 1,3-bis(diphenylphosphino)propane / dimethylsulfoxide / 12 h / 70 °C

3: 92 percent / TFA / CH₂Cl₂ / 1.5 h / 20 °C

With pyridine; palladium diacetate; potassium hydroxide; 1,3-bis-(diphenylphosphino)propane; trifluoroacetic acid; In dichloromethane; dimethyl sulfoxide;
DOI:10.1248/cpb.54.1515