(S)-Methyl 2-(6-hydroxy-2,3-dihydrobenzofuran-3-yl)acetate

Base Information

• Chemical Name: (S)-Methyl 2-(6-hydroxy-2,3-dihydrobenzofuran-3-yl)acetate
• CAS No.: 1000414-38-9
• Molecular Formula: C11H12O4
• Molecular Weight: 208.214
• Hs Code.: 2932999099
• DSSTox Substance ID: DTXSID00693855
• Nikkaji Number: J2.943.275I
• Wikidata: Q72465125
• Mol file: 1000414-38-9.mol

Synonyms:1000414-38-9;(S)-Methyl 2-(6-hydroxy-2,3-dihydrobenzofuran-3-yl)acetate;methyl 2-[(3S)-6-hydroxy-2,3-dihydro-1-benzofuran-3-yl]acetate;(S)-(6-Hydroxy-2,3-dihydrobenzofuran-3-yl)acetic Acid Methyl Ester;MFCD20488619;Methyl 2-[(3S)-6-hydroxy-2,3-dihydrobenzofuran-3-yl]acetate;methyl [(3S)-6-hydroxy-2,3-dihydro-1-benzofuran-3-yl]acetate;methyl((3S)-6-hydroxy-2,3-dihydro-1-benzofuran-3-yl)acetate;methyl[(3S)-6-hydroxy-2,3-dihydro-1-benzofuran-3-yl]acetate;SCHEMBL9275740;DTXSID00693855;AMY35312;BCP12334;CS-M1217;AKOS015904374;AS-39248;A851646;(S)-Methyl2-(6-hydroxy-2,3-dihydrobenzofuran-3-yl)acetate;methyl (S)-2-(6-hydroxyl-2,3-dihydrobenzofuran-3-yl)acetate;methyl(3S)-(2,3-dihydro-6-hydroxy-1-benzofuran-3-yl)acetate;(S)-2,3-Dihydro-6-hydroxybenzofuran-3-acetic acid methyl ester;(S)-(6-hydroxy-2,3-dihydro-benzofuran-3-yl)-acetic acid methyl ester;3-Benzofuranacetic acid, 2,3-dihydro-6-hydroxy-, methyl ester, (3S)-

Chemical Property of (S)-Methyl 2-(6-hydroxy-2,3-dihydrobenzofuran-3-yl)acetate

Chemical Property:

• Boiling Point: 326.5±42.0 °C(Predicted)
• PKA: 9.77±0.40(Predicted)
• PSA: 55.76000
• Density: 1.257±0.06 g/cm3(Predicted)
• LogP: 1.43130
• Storage Temp.: 2-8°C
• XLogP3: 1.2
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 208.07355886
• Heavy Atom Count: 15
• Complexity: 241

Purity/Quality:

97% ^*data from raw suppliers

(S)-(6-Hydroxy-2,3-dihydrobenzofuran-3-yl)aceticAcidMethylEster ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: COC(=O)CC1COC2=C1C=CC(=C2)O
• Isomeric SMILES: COC(=O)C[C@@H]1COC2=C1C=CC(=C2)O
• Uses: (S)-(6-Hydroxy-2,3-dihydrobenzofuran-3-yl)acetic Acid Methyl Ester is the (S)-Isomer of (6-Hydroxy-2,3-dihydrobenzofuran-3-yl)acetic Acid Methyl Ester (H947905), an synthetic intermediate of TAK-875 ( T004915), a novel oral medication that has been developed to improve the secretion of insulin in a glucose-dependent manner. (S)-(6-Hydroxy-2,3-dihydrobenzofuran-3-yl)acetic Acid Methyl Ester is the (S)-Isomer of (6-Hydroxy-2,3-dihydrobenzofuran-3-yl)acetic Acid Methyl Ester (H947905), an synthetic intermediate of TAK-875 (T004915), a novel oral medication that has been developed to improve the secretion of insulin in a glucose-dependent manner.

Technology Process of (S)-Methyl 2-(6-hydroxy-2,3-dihydrobenzofuran-3-yl)acetate

There total 15 articles about (S)-Methyl 2-(6-hydroxy-2,3-dihydrobenzofuran-3-yl)acetate 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: 97.0%

(6-hydroxy-benzofuran-3-yl)-acetic acid methyl ester (726174-52-3) → methyl ((3S)-6-hydroxy-2,3-dihydro-1-benzofuran-3-yl)acetate (1000414-38-9,1234474-58-8)

Guidance literature:

With hydrogen; C₃₉H₃₆IrNOP⁽¹⁺⁾*C₃₂H₁₂BF₂₄^(1-); In dichloromethane; at 25 ℃; for 24h; under 38002.6 Torr; enantioselective reaction; Autoclave; Glovebox;

DOI:10.1002/chem.202002532

Reference yield: 89.0%

2-(6-hydroxy-1-benzofuran-3-yl)acetic acid (69716-04-7) + sodium methylate (124-41-4) → methyl ((3S)-6-hydroxy-2,3-dihydro-1-benzofuran-3-yl)acetate (1000414-38-9,1234474-58-8)

Guidance literature:

2-(6-hydroxy-1-benzofuran-3-yl)acetic acid; sodium methylate; With bis(1,5-cyclooctadiene)rhodium(I) trifluoromethanesulfonate; (+)-1,1-bis[(2R,4R)-2,4-diethylphosphotano]ferrocene; hydrogen; In methanol; at 20 ℃; for 2h; Inert atmosphere;

With sulfuric acid; In methanol; for 4h; Reflux;

Reference yield: 80.0%

(6-hydroxy-2,3-dihydro-benzofuran-3-yl)-acetic acid methyl ester (805250-17-3,1234474-58-8) → methyl ((3S)-6-hydroxy-2,3-dihydro-1-benzofuran-3-yl)acetate (1000414-38-9,1234474-58-8)

Guidance literature:

(6-hydroxy-2,3-dihydro-benzofuran-3-yl)-acetic acid methyl ester; In acetone; Reflux;

With sulfuric acid; In methanol; at 50 ℃; for 2h;

upstream raw materials:

(6-hydroxy-benzofuran-3-yl)-acetic acid methyl ester

(6-hydroxy-2,3-dihydro-benzofuran-3-yl)-acetic acid methyl ester

4-chloromethyl-7-hydroxycoumarin

recorcinol

Downstream raw materials:

methyl [(3S)-6-({4'-[2-(ethylsulfanyl)ethoxy]-2',6'-dimethylbiphenyl-3-yl}methoxy)-2,3-dihydro-1-benzofuran-3-yl]acetate

[(3S)-6-({2',6'-dimethyl-4'-[3-(methylsulfonyl)propoxy]biphenyl-3-yl}methoxy)-2,3-dihydro-1-benzofuran-3-yl]acetic acid

{(S)-6-[(R)-7-fluoro-4-(4-methoxy-benzyl)-indan-1-yloxy]-2,3-dihydro-benzofuran-3-yl}-acetic acid methyl ester

{(S)-6-[(R)-7-fluoro-4-(3-methoxy-benzyl)-indan-1-yloxy]-2,3-dihydro-benzofuran-3-yl}-acetic acid methyl ester

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