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    CAS 590-92-1

    BUILDING BLOCK

    MARKET PLACE

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 590-92-1, 3-bromopropanoic acid, Propanoic acid, 3-bromo-, 2-carboxyethyl bromide, Propionic acid, 3-bromo-, Beta-bromopropionic acid
    Molecular Formula
    C3H5BrO2
    Molecular Weight
    152.97  g/mol
    InChI Key
    DHXNZYCXMFBMHE-UHFFFAOYSA-N
    FDA UNII
    WFZ7CSR69R
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    3-bromopropanoic acid
    2.1.2 InChI
    InChI=1S/C3H5BrO2/c4-2-1-3(5)6/h1-2H2,(H,5,6)
    2.1.3 InChI Key
    DHXNZYCXMFBMHE-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    C(CBr)C(=O)O
    2.2 Other Identifiers
    2.2.1 UNII
    WFZ7CSR69R
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. Beta-bromopropionate

    2.3.2 Depositor-Supplied Synonyms

    1. 590-92-1

    2. 3-bromopropanoic Acid

    3. Propanoic Acid, 3-bromo-

    4. 2-carboxyethyl Bromide

    5. Propionic Acid, 3-bromo-

    6. Beta-bromopropionic Acid

    7. Beta-bromopropanoic Acid

    8. 3-bromo-propionic Acid

    9. .beta.-bromopropionic Acid

    10. Wfz7csr69r

    11. Nsc-2638

    12. Hsdb 5496

    13. Nsc 2638

    14. Einecs 209-694-1

    15. Unii-wfz7csr69r

    16. Brn 1071333

    17. Ai3-18966

    18. 3- Bromopropionic Acid

    19. Ss--bromopropionic Acid

    20. Wln: Qv2e

    21. Br(ch2)2co2h

    22. Schembl28472

    23. 3-bromopropionic Acid, 97%

    24. Chembl4569339

    25. Dtxsid9060443

    26. Nsc2638

    27. .beta.-bromopropanoic Acid

    28. Str00360

    29. Zinc1641049

    30. Mfcd00002763

    31. Stl282736

    32. Akos005111073

    33. Propionic Acid, .beta.-bromo-

    34. Sb40497

    35. .beta.-bromopropionic Acid [mi]

    36. Db-003922

    37. Am20100434

    38. B0645

    39. Ft-0615241

    40. Ft-0653176

    41. En300-20490

    42. P17146

    43. W-105346

    44. Q22133309

    45. F2191-0199

    2.4 Create Date
    2005-03-26
    3 Chemical and Physical Properties
    Molecular Weight 152.97 g/mol
    Molecular Formula C3H5BrO2
    XLogP30.5
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count2
    Rotatable Bond Count2
    Exact Mass151.94729 g/mol
    Monoisotopic Mass151.94729 g/mol
    Topological Polar Surface Area37.3 Ų
    Heavy Atom Count6
    Formal Charge0
    Complexity52.8
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
    4 Pharmacology and Biochemistry
    4.1 Metabolism/Metabolites

    3-BROMOPROPIONIC ACID WAS ISOLATED FROM THE URINE OF RATS TREATED WITH 1-BROMOPROPANE.

    JONES AR, WALSH DA; THE OXIDATIVE METABOLISM OF 1-BROMOPROPANE IN THE RATS; XENOBIOTICA 9(12) 763 (1980)