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    CAS-501-52-0

    BUILDING BLOCK

    PharmaCompass
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    2D Structure
    Also known as: Hydrocinnamic acid, 3-phenylpropanoic acid, 501-52-0, Benzenepropanoic acid, Benzylacetic acid, Dihydrocinnamic acid
    Molecular Formula
    C9H10O2
    Molecular Weight
    150.17  g/mol
    InChI Key
    XMIIGOLPHOKFCH-UHFFFAOYSA-N
    FDA UNII
    5Q445IN5CU
    3-phenylpropionic acid is a natural product found in Aloe africana, Hoya coronaria, and other organisms with data available.
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    3-phenylpropanoic acid
    2.1.2 InChI
    InChI=1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11)
    2.1.3 InChI Key
    XMIIGOLPHOKFCH-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    C1=CC=C(C=C1)CCC(=O)O
    2.2 Other Identifiers
    2.2.1 UNII
    5Q445IN5CU
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. 3-phenyl Propionic Acid

    2. 3-phenylpropanoic Acid

    3. 3-phenylpropionate

    4. 3-phenylpropionic Acid, Sodium Salt

    5. Beta-phenylpropionate

    6. Dihydrocinnamic Acid

    7. Hydrocinnamic Acid

    2.3.2 Depositor-Supplied Synonyms

    1. Hydrocinnamic Acid

    2. 3-phenylpropanoic Acid

    3. 501-52-0

    4. Benzenepropanoic Acid

    5. Benzylacetic Acid

    6. Dihydrocinnamic Acid

    7. Benzenepropionic Acid

    8. 3-phenyl Propionic Acid

    9. Phenylpropanoic Acid

    10. 3-phenyl-propionic Acid

    11. Phenylpropanoate

    12. Beta-phenylpropionic Acid

    13. Phenylpropionic Acid

    14. Phenyl Propionic Acid

    15. Fema No. 2889

    16. Nsc 9272

    17. Mfcd00002771

    18. 3-phenyl-n-propionic Acid

    19. Chembl851

    20. .beta.-phenylpropanoic Acid

    21. .beta.-phenylpropionic Acid

    22. 5q445in5cu

    23. Chebi:28631

    24. Hydrocinnamate

    25. Nsc-9272

    26. 3pp

    27. Hydrocinnamic Acid (3-phenylpropanoic Acid)

    28. 3-phenylpropionic Acid3-phenyl-propionic Acid

    29. Hci

    30. 3-phenylpropionic Acid;3-phenylpropanoic Acid;3-phenyl-n-propionic Acid

    31. Beta-phenylpropionate

    32. 3-phenylpropionicacid

    33. Ccris 3199

    34. 3-phenyl Propanoic Acid

    35. Einecs 207-924-5

    36. Brn 0907515

    37. Unii-5q445in5cu

    38. Hydrozimtsaeure

    39. Dihydrocinnamate

    40. Hydrocinnamicacid

    41. Ai3-00892

    42. Benzenepropionate

    43. Hyrocinnamic Acid

    44. B-phenylpropionate

    45. W-phenylpropanoate

    46. 1ahx

    47. 1tog

    48. 1toi

    49. 1toj

    50. 3-phenylpropionsaeure

    51. Omega-phenylpropanoate

    52. 3-phenylproionic Acid

    53. B-phenylpropionic Acid

    54. W-phenylpropanoic Acid

    55. 3-phenyl-n-propionate

    56. Beta-phenylpropioic Acid

    57. 3-phenyl-propanoic Acid

    58. Omega-phenylpropanoic Acid

    59. Hydrocinnamic Acid, 99%

    60. Bmse000675

    61. I(2)-phenylpropionic Acid

    62. Schembl3419

    63. Dsstox_cid_27064

    64. Dsstox_rid_82080

    65. Dsstox_gsid_47064

    66. 4-09-00-01752 (beilstein Handbook Reference)

    67. Hydrocinnamic Acid [mi]

    68. Dtxsid2047064

    69. Nsc9272

    70. Zinc154564

    71. 3-phenylpropionic Acid, 99%, Fg

    72. Amy39410

    73. Hy-y1088

    74. 3pp; 3-phenylpropionic Acid

    75. Tox21_302329

    76. Bbl011572

    77. Bdbm50304072

    78. S6254

    79. Stk286011

    80. 3-phenylpropionic Acid [fhfi]

    81. Akos000119624

    82. Bs-3829

    83. Cs-w019781

    84. Db02024

    85. Hydrocinnamic Acid, Analytical Standard

    86. Ncgc00256189-01

    87. Bp-21020

    88. Cas-501-52-0

    89. Sy001654

    90. Db-014319

    91. Ft-0616346

    92. H0183

    93. 3-phenylpropanoic Acid;3-phenylpropionic Acid

    94. C05629

    95. A851541

    96. Q4358522

    97. W-105981

    98. Z57127332

    99. F2191-0065

    100. E76d1f9d-cbb1-4b91-8949-75b4f6f4c481

    2.4 Create Date
    2005-03-26
    3 Chemical and Physical Properties
    Molecular Weight 150.17 g/mol
    Molecular Formula C9H10O2
    XLogP31.8
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count2
    Rotatable Bond Count3
    Exact Mass150.068079557 g/mol
    Monoisotopic Mass150.068079557 g/mol
    Topological Polar Surface Area37.3 Ų
    Heavy Atom Count11
    Formal Charge0
    Complexity126
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1