(S)-(+)-4-[1-(4-tert-Butylphenyl)-2-oxo-pyrrolidin-4-yl]methoxybenzoic acid

Base Information

Chemical Name:(S)-(+)-4-[1-(4-tert-Butylphenyl)-2-oxo-pyrrolidin-4-yl]methoxybenzoic acid
CAS No.:155730-92-0
Molecular Formula:C22H25NO4
Molecular Weight:367.44
Hs Code.:
DSSTox Substance ID:DTXSID80432062
Nikkaji Number:J1.205.612E
Wikidata:Q82246131
ChEMBL ID:CHEMBL1434458
Mol file:155730-92-0.mol

Synonyms:S-2E;155730-92-0;(S)-(+)-4-[1-(4-tert-Butylphenyl)-2-oxo-pyrrolidin-4-yl]methoxybenzoic acid;4-[[(3S)-1-(4-tert-butylphenyl)-5-oxopyrrolidin-3-yl]methoxy]benzoic acid;S 2E;SCHEMBL6036878;CHEMBL1434458;DTXSID80432062;AKOS015910704;S-2E, >=98% (HPLC), powder;NCGC00165897-01;HY-139134;CS-0179735;J-009219;4-[[(3S)-1-(4-tert-Butylphenyl)-5-oxopyrrolidine-3-yl]methoxy]benzoic acid;BENZOIC ACID,4-[[(3S)-1-[4-(1,1-DIMETHYLETHYL)PHENYL]-5-OXO-3-PYRROLIDINYL]METHOXY]-

Suppliers and Price of (S)-(+)-4-[1-(4-tert-Butylphenyl)-2-oxo-pyrrolidin-4-yl]methoxybenzoic acid

Supply Marketing:

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

Manufacturers and distributors:

Manufacture/Brand
Chemicals and raw materials
Packaging
price

Sigma-Aldrich
S-2E ≥98% (HPLC), powder
25mg
$ 631.00

Sigma-Aldrich
S-2E ≥98% (HPLC), powder
5mg
$ 179.00

American Custom Chemicals Corporation
S-2E 95.00%
25MG
$ 1081.16

American Custom Chemicals Corporation
S-2E 95.00%
5MG
$ 724.82

Total 8 raw suppliers

Chemical Property of (S)-(+)-4-[1-(4-tert-Butylphenyl)-2-oxo-pyrrolidin-4-yl]methoxybenzoic acid

Chemical Property:

Appearance/Colour:white powder
Vapor Pressure:0mmHg at 25°C
Refractive Index:1.58
Boiling Point:599.089 °C at 760 mmHg
Flash Point:316.118 °C
PSA：66.84000
Density:1.189 g/cm³
LogP:4.17920
Storage Temp.:−20°C
Solubility.:DMSO: 11 mg/mL
XLogP3:4.1
Hydrogen Bond Donor Count:1
Hydrogen Bond Acceptor Count:4
Rotatable Bond Count:6
Exact Mass:367.17835828
Heavy Atom Count:27
Complexity:525

Purity/Quality:

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

S-2E ≥98% (HPLC), powder ^*data from reagent suppliers

Safty Information:

Pictogram(s):
Hazard Codes:

MSDS Files:: SDS file from LookChem

Useful:

Canonical SMILES:CC(C)(C)C1=CC=C(C=C1)N2CC(CC2=O)COC3=CC=C(C=C3)C(=O)O
Isomeric SMILES:CC(C)(C)C1=CC=C(C=C1)N2C[C@H](CC2=O)COC3=CC=C(C=C3)C(=O)O
Uses S-2E may be used in cell signaling studies.

Technology Process of (S)-(+)-4-[1-(4-tert-Butylphenyl)-2-oxo-pyrrolidin-4-yl]methoxybenzoic acid

There total 8 articles about (S)-(+)-4-[1-(4-tert-Butylphenyl)-2-oxo-pyrrolidin-4-yl]methoxybenzoic acid 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: 77.9%

: 155730-90-8
(S)-(+)-methyl 4-{[1-(4-tert-butylphenyl)-2-oxo-pyrrolidin-4-yl]methoxy}benzoate

: 155730-92-0
(S)-(+)-4-{[1-(4-tert-butylphenyl)-2-oxo-pyrrolidin-4-yl]methoxy}benzoic acid

Guidance literature:: With hydrogenchloride; acetic acid; at 90 ℃;
DOI:10.1248/cpb.47.1549

Reference yield:

: 133747-81-6
(+/-)-1-(4-tert-butylphenyl)-2-oxo-pyrrolidine-4-carboxylic acid

: 155730-92-0
(S)-(+)-4-{[1-(4-tert-butylphenyl)-2-oxo-pyrrolidin-4-yl]methoxy}benzoic acid

Guidance literature:: Multi-step reaction with 7 steps

1: thionyl chloride / CH₂Cl₂ / 1 h / Heating

2: 5.3 g / Et₃N / CH₂Cl₂ / 4 h / 20 °C

3: 45.3 percent / N₂O₄; AcONa / CCl₄; CH₂Cl₂ / 13 h / 20 - 50 °C

4: 28.8 percent / BH₃ / tetrahydrofuran; CH₂Cl₂ / 2 h / 0 - 3 °C

5: 94.1 percent / Et₃N / CH₂Cl₂ / 1 h / 0 - 5 °C

6: 89.4 percent / K₂CO₃ / dimethylformamide / 37 h / 60 °C

7: 77.9 percent / aq. HCl; AcOH / 90 °C

With hydrogenchloride; thionyl chloride; borane; sodium acetate; dinitrogen tetraoxide; potassium carbonate; acetic acid; triethylamine; In tetrahydrofuran; tetrachloromethane; dichloromethane; N,N-dimethyl-formamide; 1: Substitution / 2: Acylation / 3: Deamination / 4: Reduction / 5: mesylation / 6: Etherification / 7: Hydrolysis;
DOI:10.1248/cpb.47.1549

Reference yield:

: 155730-85-1
(S)-(-)-1-(4-tert-butylphenyl)-4-hydroxymethyl-2-oxo-pyrrolidine

: 155730-92-0
(S)-(+)-4-{[1-(4-tert-butylphenyl)-2-oxo-pyrrolidin-4-yl]methoxy}benzoic acid

Guidance literature:: Multi-step reaction with 3 steps

1: 94.1 percent / Et₃N / CH₂Cl₂ / 1 h / 0 - 5 °C

2: 89.4 percent / K₂CO₃ / dimethylformamide / 37 h / 60 °C

3: 77.9 percent / aq. HCl; AcOH / 90 °C

With hydrogenchloride; potassium carbonate; acetic acid; triethylamine; In dichloromethane; N,N-dimethyl-formamide; 1: mesylation / 2: Etherification / 3: Hydrolysis;
DOI:10.1248/cpb.47.1549