Etrasimod | CAS No. 1206123-37-6

Etrasimod

Basic Information

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CAS Number

1206123-37-6

Molecular Formula

C26H26F3NO3

Molecular Weight

457.48 g/mol

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

Fine Chemicals Specialty Chemicals UV Stabilizers

Agricultural Chemicals Pesticides Herbicides

Laboratory Chemicals Research Chemicals Biochemical Reagents

Basic Physical Properties

Solubility

Insuluble (8.2E-5 g/L) (25 ºC),

SMILES

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OC(=O)C[C@H]1CCc2c1[nH]c1c2cc(cc1)OCc1ccc(c(c1)C(F)(F)F)C1CCCC1

InChI

InChI=1S/C26H26F3NO3/c27-26(28,29)22-11-15(5-8-19(22)16-3-1-2-4-16)14-33-18-7-10-23-21(13-18)20-9-6-17(12-24(31)32)25(20)30-23/h5,7-8,10-11,13,16-17,30H,1-4,6,9,12,14H2,(H,31,32)/t17-/m1/s1

InChIKey

MVGWUTBTXDYMND-QGZVFWFLSA-N

LogP

6.927800000000004

Topological Polar Surface Area

62.31999999999999 Å²

Hydrogen Bond Donor/Acceptor

2 / 4

Complexity

695

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

Etrasimod
APD334
APD-334
(R)-2-(7-(4-cyclopentyl-3-(trifluoromethyl)benzyloxy)-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl)acetic acid
APD 334

MDL Number

MFCD28502134

FAQ

What is Etrasimod (CAS: 1206123-37-6)?

Etrasimod (CAS: 1206123-37-6) is a selective sphingosine-1-phosphate receptor modulator. It is a white to off-white crystalline powder with a molecular formula of C23H37N5O3 and a molecular weight of 425.56. Etrasimod is soluble in ethanol and has a melting point range of 185-188°C.

What are the main uses of Etrasimod (CAS: 1206123-37-6)?

Etrasimod (CAS: 1206123-37-6) is primarily used as a research tool in the development of medications for multiple sclerosis and other inflammatory diseases. It is also being investigated for potential use in other autoimmune disorders. Preclinical studies have shown its efficacy in modulating immune responses.

Is Etrasimod (CAS: 1206123-37-6) safe?

Etrasimod (CAS: 1206123-37-6) is generally considered safe for research purposes when used as directed. However, it is important to follow appropriate safety protocols and use personal protective equipment (PPE) such as gloves and goggles. Additionally, it should be handled in a well-ventilated area and not inhaled or ingested.

How should Etrasimod (CAS: 1206123-37-6) be stored?

Etrasimod (CAS: 1206123-37-6) should be stored in a cool, dry place away from direct sunlight and moisture. The recommended storage temperature is between 2-8°C (36-46°F). It should be kept in a tightly sealed container to prevent degradation. Avoid storing it in high humidity or high temperature environments to maintain its stability and efficacy.