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    Finished Dosage Form (FDF) export of TH-9402 free base obtained from Indian Custom Trade Statistics

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    Chemistry

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    Also known as: 934qhk1ook, 1373958-68-9, Methyl 2-(3-amino-4,5-dibromo-6-iminoxanthen-9-yl)benzoate, Unii-934qhk1ook, Schembl2730919, 4,5 dibromorhodamine methyl ester
    Molecular Formula
    C21H14Br2N2O3
    Molecular Weight
    502.2  g/mol
    InChI Key
    QDBPSMVYZMGGGG-UHFFFAOYSA-N
    FDA UNII
    934QHK1OOK
    TH-9402 free base
    1 2D Structure

    TH-9402 free base

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    methyl 2-(3-amino-4,5-dibromo-6-iminoxanthen-9-yl)benzoate
    2.1.2 InChI
    InChI=1S/C21H14Br2N2O3/c1-27-21(26)11-5-3-2-4-10(11)16-12-6-8-14(24)17(22)19(12)28-20-13(16)7-9-15(25)18(20)23/h2-9,24H,25H2,1H3
    2.1.3 InChI Key
    QDBPSMVYZMGGGG-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    COC(=O)C1=CC=CC=C1C2=C3C=CC(=N)C(=C3OC4=C2C=CC(=C4Br)N)Br
    2.2 Other Identifiers
    2.2.1 UNII
    934QHK1OOK
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. 4,5-dibromorhodamine Methyl Ester

    2. Dibr-rh-me

    2.3.2 Depositor-Supplied Synonyms

    1. 934qhk1ook

    2. 1373958-68-9

    3. Methyl 2-(3-amino-4,5-dibromo-6-iminoxanthen-9-yl)benzoate

    4. Unii-934qhk1ook

    5. Schembl2730919

    6. 4,5 Dibromorhodamine Methyl Ester

    7. 4,5-dibromorhodamine Methyl Ester

    8. 4,5-dibromorhodamine 123 Free Base

    9. Q27271555

    10. Benzoic Acid, 2-(6-amino-4,5-dibromo-3-imino-3h-xanthen-9-yl)-, Methyl Ester

    2.4 Create Date
    2006-10-25
    3 Chemical and Physical Properties
    Molecular Weight 502.2 g/mol
    Molecular Formula C21H14Br2N2O3
    XLogP34.1
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count5
    Rotatable Bond Count3
    Exact Mass501.93507 g/mol
    Monoisotopic Mass499.93712 g/mol
    Topological Polar Surface Area85.4 Ų
    Heavy Atom Count28
    Formal Charge0
    Complexity789
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1

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