Avatrombopag Impurity 8

Basic Information

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CAS Number

570407-42-0

Molecular Formula

C17H23ClN4S2

Molecular Weight

382.97 g/mol

Basic Physical Properties

Boiling Point

560.0±50.0 °C(Predicted)

Density

1.345±0.06 g/cm3(Predicted)

SMILES

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Nc1nc(-c2cc(Cl)cs2)c(N2CCN(C3CCCCC3)CC2)s1

InChI

InChI=1S/C17H23ClN4S2/c18-12-10-14(23-11-12)15-16(24-17(19)20-15)22-8-6-21(7-9-22)13-4-2-1-3-5-13/h10-11,13H,1-9H2,(H2,19,20)

InChIKey

FQQOPZRSAIEOGH-UHFFFAOYSA-N

LogP

4.561900000000004

pKa

7.58±0.70(Predicted)

Topological Polar Surface Area

45.39 Å²

Hydrogen Bond Donor/Acceptor

2 / 4

Synonyms & References

English

4-(4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)thiazol-2-amine
2-Thiazolamine, 4-(4-chloro-2-thienyl)-5-(4-cyclohexyl-1-piperazinyl)-
Avatrombopag Impurity 13
5-(4-cyclohexylpiperazin-1-yl)thiazol-2-amine4-(4-chlorothiophen-2-yl)-
Avatrombopag Impurity 47
2-THIAZOLAMINE, 4-(4-CHLORO-2-THIENYL)-5-(4-CYCLOHEXYL-1-PIPERAZINYL)-

MDL Number

MFCD32709643

FAQ

What are the physical and chemical properties of Avatrombopag Impurity 8 (CAS: 570407-42-0)?

Avatrombopag Impurity 8 is a crystalline solid with a molecular weight of approximately 419.45 g/mol. It has a low solubility in water but is more soluble in organic solvents like ethanol and acetonitrile. The impurity is chemically reactive and can undergo ring-opening reactions under basic conditions. It is less stable compared to the parent compound, making it important to store under an inert atmosphere to prevent degradation.

How is Avatrombopag Impurity 8 (CAS: 570407-42-0) typically synthesized?

Avatrombopag Impurity 8 is synthesized through a multi-step process involving Friedel-Crafts alkylation and subsequent ring-opening reactions. Common catalysts include Lewis acids such as aluminum chloride. The synthetic route produces a high yield of the desired impurity with good selectivity. However, the process requires careful control of reaction conditions to avoid formation of undesired by-products.

What industries use Avatrombopag Impurity 8 (CAS: 570407-42-0)?

Avatrombopag Impurity 8 is primarily used in the pharmaceutical industry, where it is a by-product or impurity in the synthesis of the antifibrinolytic agent avatrombopag. It plays a role in pharmacokinetic and safety studies of the parent drug. Additionally, it may be used in research and development for drug metabolism and toxicity studies.

What precautions should be taken when handling Avatrombopag Impurity 8 (CAS: 570407-42-0)?

When handling Avatrombopag Impurity 8, it is essential to use appropriate personal protective equipment (PPE) such as gloves, safety goggles, and a lab coat. Work should be conducted in a well-ventilated fume hood to minimize inhalation risks. Spills should be cleaned up immediately using appropriate absorbents and waste should be disposed of according to local regulations. Always consult the Safety Data Sheet (SDS) for detailed information on handling and storage.