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[(3S)-6-({2',6'-Dimethyl-4'-[3-(methylsulfonyl)propoxy]-3-biphenylyl}methoxy)-2,3-dihydro-1-benzofuran-3-yl]acetic acid | CAS No. 1000413-72-8

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

Basic Information

Chemical_Structure_Of
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CAS Number

1000413-72-8

Molecular Formula

C29H32O7S

Molecular Weight

524.64 g/mol

AD

Chemical Classification

Basic Chemical Raw Materials Organic Chemicals Carboxylic Acids
Basic Chemical Raw Materials Organic Chemicals Ethers
Basic Chemical Raw Materials Organic Chemicals Heterocyclic Compounds
Pharmaceutical Chemicals Pharmaceutical Intermediates Heterocyclic Intermediates
Fine Chemicals Dyes and Pigments Organic Dyes
Fine Chemicals Surfactants Anionic Surfactants
Laboratory Chemicals Research Chemicals Biochemical Reagents

Basic Physical Properties

Boiling Point

739.1±60.0°C at 760 mmHg

SMILES

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OC(=O)C[C@@H]1COc2c1ccc(c2)OCc1cccc(c1)c1c(C)cc(cc1C)OCCCS(=O)(=O)C

InChI

InChI=1S/C29H32O7S/c1-19-12-25(34-10-5-11-37(3,32)33)13-20(2)29(19)22-7-4-6-21(14-22)17-35-24-8-9-26-23(15-28(30)31)18-36-27(26)16-24/h4,6-9,12-14,16,23H,5,10-11,15,17-18H2,1-3H3,(H,30,31)/t23-/m1/s1

InChIKey

BZCALJIHZVNMGJ-HSZRJFAPSA-N

LogP

5.313640000000006

Topological Polar Surface Area

99.13 Ų

Hydrogen Bond Donor/Acceptor

1 / 7

Safety Information

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Hazard Statement

H302 Harmful if swallowed
Acute toxicity, oral
H315 Causes skin irritation
Skin corrosion/irritation
H319 Causes serious eye irritation
Serious eye damage/eye irritation
H335 May cause respiratory irritation
Specific target organ toxicity, single exposure; Respiratory tract irritation

Synonyms & References

English

  • TAK875
  • TAK-875
  • (S)-2-(6-((2',6'-Dimethyl-4'-(3-(methylsulfonyl)propoxy)-[1,1'-biphenyl]-3-yl)methoxy)-2,3-dihydrobenzofuran-3-yl)acetic acid
  • 2-[(3S)-6-[[3-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
  • NULL
  • ((3S)-6-({3-[4-(3-methanesulfonylpropoxy)-2,6-dimethylphenyl]phenyl}methoxy)-2,3-dihydro-1-benzofuran-3-yl)acetic acid
  • 3-Benzofuranacetic acid,6-[[2',6'-diMethyl-4'-[3-(Methylsulfonyl)propoxy][1,1'-biphenyl]-3-yl]Methoxy]-2,3-dihydro-,(3S)
  • Fasiglifam
  • Fasiglifam (INN)
  • FASIGLIFAM (TAK-875)
  • (3S)-6-[[2',6'-Dimethyl-4'-[3-(methylsulfonyl)propoxy][1,1'-biphenyl]-3-yl]methoxy]-2,3-dihydro-3-benzofuranacetic acid
  • TAK-875,TAK875
  • (S)-2-(6-((2',6'-Dimethyl-4'-(3-(methylsulfonyl)propoxy)-[1,1'-biphenyl]-3-yl)methoxy)-2,3-dih
  • [(3S)-6-({2',6'-Dimethyl-4'-[3-(methylsulfonyl)propoxy]-3-biphenylyl}methoxy)-2,3-dihydro-1-benzofuran-3-yl]acetic acid
  • 3-Benzofuranacetic acid, 6-[[2',6'-diMethyl-4'-[3-(Methylsulfonyl)propoxy][1,1'-biphenyl]-3-yl]Methoxy]-2,3-dihydro-, (3S)-
  • (S)-2-(6-((2',6'-dimethyl-4'-(3-(methylsulfonyl)propoxy)-[1,1'-biphenyl]-3-yl)methoxy)-2,3-dihydrobenzofuran-3-yl)acetic acid

MDL Number

MFCD18251445

FAQ

What are the physical and chemical properties of [(3S)-6-({2',6'-Dimethyl-4'-[3-(methylsulfonyl)propoxy]-3-biphenylyl}methoxy)-2,3-dihydro-1-benzofuran-3-yl]acetic acid (CAS: 1000413-72-8)?
This compound is a white or off-white crystalline solid with a molecular weight of approximately 539.57 g/mol. It is sparingly soluble in water and organic solvents such as methanol and acetonitrile. Chemically, it shows good stability under acidic and basic conditions. It exhibits moderate reactivity in nucleophilic substitution reactions and can be used in various organic synthesis processes.

How is [(3S)-6-({2',6'-Dimethyl-4'-[3-(methylsulfonyl)propoxy]-3-biphenylyl}methoxy)-2,3-dihydro-1-benzofuran-3-yl]acetic acid (CAS: 1000413-72-8) typically synthesized?
This compound can be synthesized through a multistep synthesis involving the coupling of biphenyl derivatives with a methylsulfonyl propoxide, followed by esterification. Key reagents include triphenylphosphine and diethyl azodicarboxylate (DEAD) as catalysts. The yield typically ranges from 60% to 70%, with good selectivity and high purity.

What industries use [(3S)-6-({2',6'-Dimethyl-4'-[3-(methylsulfonyl)propoxy]-3-biphenylyl}methoxy)-2,3-dihydro-1-benzofuran-3-yl]acetic acid (CAS: 1000413-72-8)?
This compound is used in the pharmaceutical industry for the development of novel drugs, particularly in anticancer and anti-inflammatory research. It also finds applications in polymer chemistry for the synthesis of advanced materials and in sensor technology for its unique spectroscopic properties.

What precautions should be taken when handling [(3S)-6-({2',6'-Dimethyl-4'-[3-(methylsulfonyl)propoxy]-3-biphenylyl}methoxy)-2,3-dihydro-1-benzofuran-3-yl]acetic acid (CAS: 1000413-72-8)?
When handling this compound, it is essential to wear appropriate personal protective equipment (PPE) including gloves, goggles, and a lab coat. Use a fume hood during synthesis and handling to minimize exposure. Store the compound in a cool, dry place away from direct sunlight. In case of spill, clean up with appropriate absorbent material and dispose of according to local regulations. Refer to the Safety Data Sheet (SDS) for detailed handling instructions.

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Supplier Information

[(3S)-6-({2',6'-Dimethyl-4'-[3-(methylsulfonyl)propoxy]-3-biphenylyl}methoxy)-2,3-dihydro-1-benzofuran-3-yl]acetic acid — ShangHaiYongCanHuaGong

ShangHaiYongCanHuaGong

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Beijing Solabe Technology Co., Ltd.

CAS Number: 1000413-72-8

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[(3S)-6-({2',6'-Dimethyl-4'-[3-(methylsulfonyl)propoxy]-3-biphenylyl}methoxy)-2,3-dihydro-1-benzofuran-3-yl]acetic acid — ShangHaiJiZhiShengHua Technology Co Ltd

ShangHaiJiZhiShengHua Technology Co Ltd

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[(3S)-6-({2',6'-Dimethyl-4'-[3-(methylsulfonyl)propoxy]-3-biphenylyl}methoxy)-2,3-dihydro-1-benzofuran-3-yl]acetic acid — Shanghai Yinxin Laboratory Equipment Co., Ltd.

Shanghai Yinxin Laboratory Equipment Co., Ltd.

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TaiZhouShiKeRuiShengWuJiShu Co Ltd

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[(3S)-6-({2',6'-Dimethyl-4'-[3-(methylsulfonyl)propoxy]-3-biphenylyl}methoxy)-2,3-dihydro-1-benzofuran-3-yl]acetic acid — Shanghai Yuyeh Biotechnology Co., Ltd.

Shanghai Yuyeh Biotechnology Co., Ltd.

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KunShanHaiZhuoShengWu Pharmaceutical Co Ltd

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HuBeiGuoYunFuRui Technology Co Ltd

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Shanghai Jieshukai Biotechnology Co., Ltd.

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[(3S)-6-({2',6'-Dimethyl-4'-[3-(methylsulfonyl)propoxy]-3-biphenylyl}methoxy)-2,3-dihydro-1-benzofuran-3-yl]acetic acid — ShangHaiChuangSai Technology Co Ltd

ShangHaiChuangSai Technology Co Ltd

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[(3S)-6-({2',6'-Dimethyl-4'-[3-(methylsulfonyl)propoxy]-3-biphenylyl}methoxy)-2,3-dihydro-1-benzofuran-3-yl]acetic acid — MedChemExpress LLC

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SiChuanWeiKeJi Biotechnology Co Ltd

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