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2-(1-(ethylsulfonyl)azetidin-3-ylidene)acetonitrile

1187595-85-2, also known as 2-[1-(ethylsulfonyl)-3-azetidinyl]acetonitrile, is an important organic synthetic intermediate primarily used in the synthesis of Baricitinib. Baricitinib is a Janus kinase (JAK) inhibitor drug used for the treatment of inflammatory diseases such as rheumatoid arthritis. This compound has the molecular formula C7H10N2O2S and a molecular weight of 186.23. It exists in a solid state, with a color ranging from grayish-white to light yellow, a melting point of 67-69°C, a boiling point of 360.8±52.0 °C (predicted), and a density of 1.33±0.1 g/cm3 (predicted). Storage conditions require sealing and storage at room temperature, and it is slightly soluble in DMSO and methanol. The acid dissociation constant (pKa) is -8.49±0.20 (predicted). In the pharmaceutical manufacturing field, 1187595-85-2 is particularly significant due to its application in the synthesis of Baricitinib, playing a crucial role in the development of effective treatment plans.

    Basic information

    Product Name: 2-(1-(ethylsulfonyl)azetidin-3-ylidene)acetonitrile
    Synonyms: 
    CAS: 1187595-85-2
    MF: C7H10N2O2S
    MW: 186.23

    Chemical Properties

    Boiling Point: 360.8±52.0 °C(Predicted)
    Density: 1.33±0.1 g/cm3(Predicted)
    storage temp: Sealed in dry,Room Temperature
    Solubility: DMSO (Slightly), Methanol (Slightly)
    Form: Solid
    Pka: -8.49±0.20(Predicted)
    Color: Off-White to Light Yellow
    InChI: InChI=1S/C7H10N2O2S/c1-2-12(10,11)9-5-7(6-9)3-4-8/h3H,2,5-6H2,1H3
    InChIKey: HQUIOHSYUKWGOM-UHFFFAOYSA-N
    SMILES: C(#N)/C=C1\CN(S(CC)(=O)=O)C\1

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