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    Technical details about CAS 152628-01-8, learn more about the structure, uses, toxicity, action, side effects and more

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    CAS 152628-01-8

    BUILDING BLOCK

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    2D Structure
    Also known as: 152628-01-8, 4-butyrylamino-3-methyl-5-nitro benzoic acid methyl ester, Methyl 4-(butanoylamino)-3-methyl-5-nitrobenzoate, Benzoic acid, 3-methyl-5-nitro-4-[(1-oxobutyl)amino]-, methyl ester, Methyl 4-butyrylamino-3-methyl-5-nitrobenzoate, 4-butyrylamino-3-methyl-5-nitrobenzoic acid methyl ester
    Molecular Formula
    C13H16N2O5
    Molecular Weight
    280.28  g/mol
    InChI Key
    IGCBUUTXGYCQAI-UHFFFAOYSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    methyl 4-(butanoylamino)-3-methyl-5-nitrobenzoate
    2.1.2 InChI
    InChI=1S/C13H16N2O5/c1-4-5-11(16)14-12-8(2)6-9(13(17)20-3)7-10(12)15(18)19/h6-7H,4-5H2,1-3H3,(H,14,16)
    2.1.3 InChI Key
    IGCBUUTXGYCQAI-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CCCC(=O)NC1=C(C=C(C=C1C)C(=O)OC)[N+](=O)[O-]
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 152628-01-8

    2. 4-butyrylamino-3-methyl-5-nitro Benzoic Acid Methyl Ester

    3. Methyl 4-(butanoylamino)-3-methyl-5-nitrobenzoate

    4. Benzoic Acid, 3-methyl-5-nitro-4-[(1-oxobutyl)amino]-, Methyl Ester

    5. Methyl 4-butyrylamino-3-methyl-5-nitrobenzoate

    6. 4-butyrylamino-3-methyl-5-nitrobenzoic Acid Methyl Ester

    7. Methyl 4-butyramido-3-methyl-5-nitrobenzoate

    8. Schembl159718

    9. (s)-(+)-2-methylglutaricacid

    10. 3-methyl-4-butyrylamido-5-nitro Benzoic Acid Methyl Ester

    11. Dtxsid00430843

    12. Bcp22448

    13. Mfcd08062447

    14. Zinc21298127

    15. Akos015889748

    16. Ac-6378

    17. Am90295

    18. As-18123

    19. Db-002802

    20. Ft-0658279

    21. En300-312373

    22. Methyl-4-(butyrylamino)-3-methyl-5-nitrobenzote

    23. Methyl4-(butyrylamino)-3-methyl-5-nitrobenzoate

    24. 4-butyrylamino-5-nitro-m-toluic Acid Methyl Ester

    25. Methyl 4-butanamido-3-methyl-5-nitrobenzoate

    2.3 Create Date
    2006-10-25
    3 Chemical and Physical Properties
    Molecular Weight 280.28 g/mol
    Molecular Formula C13H16N2O5
    XLogP32.5
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count5
    Rotatable Bond Count5
    Exact Mass g/mol
    Monoisotopic Mass g/mol
    Topological Polar Surface Area101
    Heavy Atom Count20
    Formal Charge0
    Complexity379
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1