1H-Indene-2-carboxylic acid, 1-(1,3-benzodioxol-5-yl)-3-(2-(carboxymethoxy)-4-methoxyphenyl)-2,3-dihydro-5-propoxy-, (1S,2R,3S)-

Base Information

Chemical Name:1H-Indene-2-carboxylic acid, 1-(1,3-benzodioxol-5-yl)-3-(2-(carboxymethoxy)-4-methoxyphenyl)-2,3-dihydro-5-propoxy-, (1S,2R,3S)-
CAS No.:157659-79-5
Molecular Formula:C₂₉H₂₈O₉
Molecular Weight:520.536
Hs Code.:
UNII:0I32BCL40Z
DSSTox Substance ID:DTXSID00935762
Nikkaji Number:J597.682K
Wikidata:Q27088700
Pharos Ligand ID:Q7G2V611CDDP
ChEMBL ID:CHEMBL8823
Mol file:157659-79-5.mol

Synonyms:1H-Indene-2-carboxylic acid, 1-(1,3-benzodioxol-5-yl)-3-(2- (carboxymethoxy)-4-methoxyphenyl)-2,3-dihydro-5-propoxy-, (1S,2R,3S)-;3-(2-(carboxymethoxy)-4-methoxyphenyl)-1-(3,4-(methylenedioxy)phenyl)-5-(prop-1-yloxy)indan-2-carboxylic acid;SB 209670;SB-209670

Suppliers and Price of 1H-Indene-2-carboxylic acid, 1-(1,3-benzodioxol-5-yl)-3-(2-(carboxymethoxy)-4-methoxyphenyl)-2,3-dihydro-5-propoxy-, (1S,2R,3S)-

Supply Marketing:

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

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Chemical Property of 1H-Indene-2-carboxylic acid, 1-(1,3-benzodioxol-5-yl)-3-(2-(carboxymethoxy)-4-methoxyphenyl)-2,3-dihydro-5-propoxy-, (1S,2R,3S)-

Chemical Property:

Vapor Pressure:7.51E-21mmHg at 25°C
Boiling Point:704.8°C at 760 mmHg
Flash Point:233.3°C
Density:1.346g/cm³
XLogP3:4.9
Hydrogen Bond Donor Count:2
Hydrogen Bond Acceptor Count:9
Rotatable Bond Count:10
Exact Mass:520.17333247
Heavy Atom Count:38
Complexity:820

Purity/Quality:: 98% ^*data from raw suppliers

Safty Information:

Pictogram(s):
Hazard Codes:

MSDS Files:

Useful:

Canonical SMILES:CCCOC1=CC2=C(C=C1)C(C(C2C3=C(C=C(C=C3)OC)OCC(=O)O)C(=O)O)C4=CC5=C(C=C4)OCO5
Isomeric SMILES:CCCOC1=CC2=C(C=C1)[C@@H]([C@H]([C@@H]2C3=C(C=C(C=C3)OC)OCC(=O)O)C(=O)O)C4=CC5=C(C=C4)OCO5

Technology Process of 1H-Indene-2-carboxylic acid, 1-(1,3-benzodioxol-5-yl)-3-(2-(carboxymethoxy)-4-methoxyphenyl)-2,3-dihydro-5-propoxy-, (1S,2R,3S)-

There total 23 articles about 1H-Indene-2-carboxylic acid, 1-(1,3-benzodioxol-5-yl)-3-(2-(carboxymethoxy)-4-methoxyphenyl)-2,3-dihydro-5-propoxy-, (1S,2R,3S)- 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: 81.0%

: 156129-15-6
(+)Methyl-(1S,2S,3S)-3-(2-Carboethoxymethoxy-4-methoxyphenyl)-1-(3,4-methylenedioxyphenyl)-5-(prop-1-yloxy)indane-2-carboxylate

: 157659-79-5
(+)-(1S,2R,3S)-1-(3,4-methylenedioxyphenyl)-3-[2-(carboxymethoxy)-4-methoxyphenyl]-2,3-dihydro-5-(prop-1-yloxy)-1H-indene-2-carboxylic acid

Guidance literature:: With sodium hydroxide; In 1,4-dioxane; water;

Reference yield:

: 121-71-1
3-Hydroxyacetophenone

: 157659-79-5
(+)-(1S,2R,3S)-1-(3,4-methylenedioxyphenyl)-3-[2-(carboxymethoxy)-4-methoxyphenyl]-2,3-dihydro-5-(prop-1-yloxy)-1H-indene-2-carboxylic acid

Guidance literature:: Multi-step reaction with 10 steps

1: 100 percent / K₂CO₃ / dimethylformamide

2: 100 percent / NaH

3: 48 percent / piperidine, acetic acid / benzene / Heating

4: 87 percent / TFA

5: 44 percent / DDQ / dioxane

6: 91 percent / diethyl ether

7: 96 percent / H₂ / 10percent Pd/C / ethanol; ethyl acetate / 50 °C / 2585.7 Torr

8: 78 percent / aq. HCl / methanol

9: 71 percent / NaH / dimethylformamide

10: 1.) aq. NaOH, 2.) aq. HCl / 1.) dioxane

With piperidine; hydrogenchloride; sodium hydroxide; hydrogen; sodium hydride; potassium carbonate; acetic acid; trifluoroacetic acid; 2,3-dicyano-5,6-dichloro-p-benzoquinone; palladium on activated charcoal; In 1,4-dioxane; methanol; diethyl ether; ethanol; ethyl acetate; N,N-dimethyl-formamide; benzene;
DOI:10.1021/jm00037a003

Reference yield:

: 121704-77-6
3-(prop-1-yloxy)acetophenone

: 157659-79-5
(+)-(1S,2R,3S)-1-(3,4-methylenedioxyphenyl)-3-[2-(carboxymethoxy)-4-methoxyphenyl]-2,3-dihydro-5-(prop-1-yloxy)-1H-indene-2-carboxylic acid

Guidance literature:: Multi-step reaction with 9 steps

1: 100 percent / NaH

2: 48 percent / piperidine, acetic acid / benzene / Heating

3: 87 percent / TFA

4: 44 percent / DDQ / dioxane

5: 91 percent / diethyl ether

6: 96 percent / H₂ / 10percent Pd/C / ethanol; ethyl acetate / 50 °C / 2585.7 Torr

7: 78 percent / aq. HCl / methanol

8: 71 percent / NaH / dimethylformamide

9: 1.) aq. NaOH, 2.) aq. HCl / 1.) dioxane

With piperidine; hydrogenchloride; sodium hydroxide; hydrogen; sodium hydride; acetic acid; trifluoroacetic acid; 2,3-dicyano-5,6-dichloro-p-benzoquinone; palladium on activated charcoal; In 1,4-dioxane; methanol; diethyl ether; ethanol; ethyl acetate; N,N-dimethyl-formamide; benzene;
DOI:10.1021/jm00037a003