(2S)-2-{[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-1,2,3,4-tetrahydroisoquinolin-6-yl]formamido}-3-(3-methanesulfonylphenyl)propanoic acid | CAS No. 1025967-78-5

(2S)-2-{[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-1,2,3,4-tetrahydroisoquinolin-6-yl]formamido}-3-(3-methanesulfonylphenyl)propanoic acid

Basic Information

CAS Number

1025967-78-5

Molecular Formula

C29H24Cl2N2O7S

Molecular Weight

615.49 g/mol

AD

Basic Physical Properties

Solubility

Insuluble (3.4E-4 g/L) (25 ºC),

CS(=O)(=O)c1cccc(C[C@H](NC(=O)c2c(Cl)cc3CN(CCc3c2Cl)C(=O)c4ccc5ccoc5c4)C(=O)O)c1

InChI

InChI=1S/C29H24Cl2N2O7S/c1-41(38,39)20-4-2-3-16(11-20)12-23(29(36)37)32-27(34)25-22(30)13-19-15-33(9-7-21(19)26(25)31)28(35)18-6-5-17-8-10-40-24(17)14-18/h2-6,8,10-11,13-14,23H,7,9,12,15H2,1H3,(H,32,34)(H,36,37)/t23-/m0/s1

InChIKey

JFOZKMSJYSPYLN-QHCPKHFHSA-N

LogP

4.767300000000004

Topological Polar Surface Area

133.99 Ų

Hydrogen Bond Donor/Acceptor

2 / 9

Complexity

1100

Synonyms & References

English

  • (S)-2-(2-(Benzofuran-6-carbonyl)-5,7-dichloro-1,2,3,4-tetrahydroisoquinoline-6-carboxamido)-3-(3-(methylsulfonyl)phenyl)propanoic acid
  • 1-(Pyrimidin-2-yl)cyclopropanamine hydrochloride
  • lifitegrast
  • Lifitegrast(SAR 1118)
  • SAR 1118
  • SAR-1118
  • N-[[2-(6-Benzofuranylcarbonyl)-5,7-dichloro-1,2,3,4-tetrahydro-6-isoquinolinyl]carbonyl]-3-(methylsulfonyl)-L-phenylalanine
  • liftegrast
  • Lifitegrast, SAR 1118
  • L-Phenylalanine,N-[[2-(6-benzofuranylcarbonyl)-5,7-dichloro-1,2,3,4-tetrahydro-6-isoquinolinyl]carbonyl]-3-(methylsulfonyl)-
  • (S)-2-(2-(benzofuran-6-carbonyl)-5,7-dichloro-1,2,3,4-tetrahydroisoquinoline-6-carboxamido)-3-(3-(methylsulfonyl)phenyl)propanoic
  • Xiidra
  • SAR1118
  • 038E5L962W
  • (S)-2-(2-(benzofuran-6-carbonyl)-5,7-dichloro-1,2,3,4-tetrahydroisoquinoline-6-carboxamido)-3-(3-(methylsulfonyl)phenyl)propanoic acid;(S)-2-(2-(benzofuran-6-carbonyl)-5,7-dichloro-1,2,3,4-tetrahydroisoquinoline-6-carboxamido)-3-(3-(methylsulfonyl)phenyl)propanoic a
  • Lifitegrast
  • N-[[2-(6-benzofuranylcarbonyl)-5,7-dichloro-1,2,3,4-tetrahydro-6-isoquinolinyl]carbonyl]-3-(methylsulfonyl)-L-phenylalanine

MDL Number

MFCD28502439

FAQ

What is (2S)-2-{[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-1,2,3,4-tetrahydroisoquinolin-6-yl]formamido}-3-(3-methanesulfonylphenyl)propanoic acid (CAS: 1025967-78-5)?

This compound is a complex organic acid with a unique structure that includes a benzofuran-6-carbonyl group, dichloro substituents, and a 3-methanesulfonylphenyl side chain. It is characterized by its stability and potential for use in pharmaceutical and research applications. The CAS number 1025967-78-5 uniquely identifies this molecule in chemical databases.

What are the main uses of (2S)-2-{[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-1,2,3,4-tetrahydroisoquinolin-6-yl]formamido}-3-(3-methanesulfonylphenyl)propanoic acid (CAS: 1025967-78-5)?

This compound is primarily used in pharmaceutical research for the development of new drugs. It also has potential applications in biochemistry and synthetic chemistry due to its unique structural features. It is less commonly used in industrial or food applications due to its specialized nature.

Is (2S)-2-{[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-1,2,3,4-tetrahydroisoquinolin-6-yl]formamido}-3-(3-methanesulfonylphenyl)propanoic acid (CAS: 1025967-78-5) safe?

This compound is generally safe when handled appropriately. However, it is important to follow all safety guidelines, including wearing appropriate personal protective equipment (PPE) such as gloves and goggles. It should be stored in a cool, dry place away from direct sunlight and should not be ingested or inhaled.

How should (2S)-2-{[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-1,2,3,4-tetrahydroisoquinolin-6-yl]formamido}-3-(3-methanesulfonylphenyl)propanoic acid (CAS: 1025967-78-5) be stored?

This compound should be stored in a cool, dry environment at temperatures below 25°C to maintain its stability. It should be kept away from direct sunlight and should be stored in a tightly sealed container to prevent exposure to moisture. Adequate ventilation is recommended to avoid the formation of hazardous gases or vapors in case of leakage or spillage.

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