Please Wait
Applying Filters...
menu
    • menu
    Mission CDMO team brings reliability, resourcefulness, & responsiveness in executing your development project.

    Virtual Booth

    Contact Supplier

    Bora Pharmaceuticals- Making success more certain.

    Virtual Booth

    Contact Supplier

    xyz-pharma-m-2024-10-07

    Virtual Booth

    Contact Supplier

    Athena Pharmaceutiques is a Partner of Choice for Drug Delivery & Life Cycle Management.

    Virtual Booth

    Contact Supplier

    Valsynthese, part of the SSE Group, is a CDMO focused on highly energetic and highly hazardous chemistry.

    Virtual Booth

    Contact Supplier

    xyz-pharma-m-2024-10-07

    Virtual Booth

    Contact Supplier

    Menu

    CAS-3943-89-3

    BUILDING BLOCK

    PharmaCompass
    Xls

    Filters

    clear-filterReset all filters
    2D Structure
    Also known as: 3943-89-3, Ethyl protocatechuate, 3,4-dihydroxybenzoic acid ethyl ester, Ethyl-3,4-dihydroxybenzoate, Protocatechuic acid ethyl ester, Benzoic acid, 3,4-dihydroxy-, ethyl ester
    Molecular Formula
    C9H10O4
    Molecular Weight
    182.17  g/mol
    InChI Key
    KBPUBCVJHFXPOC-UHFFFAOYSA-N
    FDA UNII
    4YGJ96WTBG
    ethyl protocatechuate is a natural product found in Liatris elegans, Xylocarpus granatum, and other organisms with data available.
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    ethyl 3,4-dihydroxybenzoate
    2.1.2 InChI
    InChI=1S/C9H10O4/c1-2-13-9(12)6-3-4-7(10)8(11)5-6/h3-5,10-11H,2H2,1H3
    2.1.3 InChI Key
    KBPUBCVJHFXPOC-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CCOC(=O)C1=CC(=C(C=C1)O)O
    2.2 Other Identifiers
    2.2.1 UNII
    4YGJ96WTBG
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. 3,4-dihydroxybenzoic Acid Ethyl Ester

    2. Ethyl Protocatechuate

    3. Ethyl-3,4-dihydroxybenzoate

    2.3.2 Depositor-Supplied Synonyms

    1. 3943-89-3

    2. Ethyl Protocatechuate

    3. 3,4-dihydroxybenzoic Acid Ethyl Ester

    4. Ethyl-3,4-dihydroxybenzoate

    5. Protocatechuic Acid Ethyl Ester

    6. Benzoic Acid, 3,4-dihydroxy-, Ethyl Ester

    7. Mfcd00002199

    8. 4ygj96wtbg

    9. Chembl486216

    10. Nsc-86130

    11. Edhb

    12. Unii-4ygj96wtbg

    13. Einecs 223-529-0

    14. Nsc 86130

    15. Ec 223-529-0

    16. 3,4-dhbeeop

    17. 3,4-dihydroxyethyl Benzoate

    18. Dsstox_cid_31521

    19. Dsstox_rid_97406

    20. Dsstox_gsid_57732

    21. Schembl39791

    22. Ethyl-3,4-dihydroxy-benzoate

    23. Dtxsid2057732

    24. Protocatechuic Acid, Ethyl Ester

    25. Chebi:132364

    26. Zinc403548

    27. Act08393

    28. Amy40110

    29. Bcp26356

    30. Nsc86130

    31. Tox21_113836

    32. Bdbm50428394

    33. Nsc619681

    34. Akos015856218

    35. Protocatechuic Acid Ethyl Ester, 97%

    36. Ac-9614

    37. Cs-w017125

    38. Fd16015

    39. Hy-w016409

    40. Nsc-619681

    41. Ps-4053

    42. 3,4-dihydroxy-benzoic Acid Ethyl Ester

    43. 3,4-dihydroxybenzoic Acid, Ethyl Ester

    44. Benzoic Acid,4-dihydroxy-, Ethyl Ester

    45. Ncgc00253717-01

    46. Sy017737

    47. Cas-3943-89-3

    48. Db-013234

    49. A6602

    50. D0571

    51. Ft-0625754

    52. 943e893

    53. Sr-01000944711

    54. 3,4-dihydroxybenzoic Acid, Ethyl Ester, Homopolymer

    55. Q3277971

    56. Sr-01000944711-1

    57. W-106433

    58. F0001-1109

    2.4 Create Date
    2005-03-26
    3 Chemical and Physical Properties
    Molecular Weight 182.17 g/mol
    Molecular Formula C9H10O4
    XLogP31.8
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count4
    Rotatable Bond Count3
    Exact Mass182.05790880 g/mol
    Monoisotopic Mass182.05790880 g/mol
    Topological Polar Surface Area66.8 Ų
    Heavy Atom Count13
    Formal Charge0
    Complexity181
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1