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    Butetamate Citrate

    ACTIVE PHARMA INGREDIENTS

    INTERMEDIATES

    PharmaCompass
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    2D Structure
    Also known as: 13900-12-4, Butethamate citrate salt, 2-diethylaminoethyl 2-phenylbutyrate citrate salt, 2-(diethylamino)ethyl 2-phenylbutanoate 2-hydroxypropane-1,2,3-tricarboxylate(1:x), Mls000069529, 2-(diethylamino)ethyl 2-phenylbutanoate;2-hydroxypropane-1,2,3-tricarboxylic acid
    Molecular Formula
    C22H33NO9
    Molecular Weight
    455.5  g/mol
    InChI Key
    VVNURWKSPYZZCI-UHFFFAOYSA-N
    FDA UNII
    70430R0X79
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    2-(diethylamino)ethyl 2-phenylbutanoate;2-hydroxypropane-1,2,3-tricarboxylic acid
    2.1.2 InChI
    InChI=1S/C16H25NO2.C6H8O7/c1-4-15(14-10-8-7-9-11-14)16(18)19-13-12-17(5-2)6-3;7-3(8)1-6(13,5(11)12)2-4(9)10/h7-11,15H,4-6,12-13H2,1-3H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
    2.1.3 InChI Key
    VVNURWKSPYZZCI-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CCC(C1=CC=CC=C1)C(=O)OCCN(CC)CC.C(C(=O)O)C(CC(=O)O)(C(=O)O)O
    2.2 Other Identifiers
    2.2.1 UNII
    70430R0X79
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. 13900-12-4

    2. Butethamate Citrate Salt

    3. 2-diethylaminoethyl 2-phenylbutyrate Citrate Salt

    4. 2-(diethylamino)ethyl 2-phenylbutanoate 2-hydroxypropane-1,2,3-tricarboxylate(1:x)

    5. Mls000069529

    6. 2-(diethylamino)ethyl 2-phenylbutanoate;2-hydroxypropane-1,2,3-tricarboxylic Acid

    7. Nsc-11781

    8. 3639-12-1

    9. Smr000058633

    10. 70430r0x79

    11. Convenil

    12. 2-(diethylamino)ethyl 2-phenylbutanoate 2-hydroxypropane-1,2,3-tricarboxylate

    13. Heliphenicol (tn)

    14. Einecs 237-671-6

    15. Opera_id_627

    16. Schembl317018

    17. Butethamate Citrate [mi]

    18. Chembl1516619

    19. Regid_for_cid_117176

    20. Dtxsid40930276

    21. Hms2233l21

    22. Hms3369n04

    23. Unii-70430r0x79

    24. Butetamate Citrate [mart.]

    25. Amy31895

    26. Butetamate Citrate [who-dd]

    27. Nsc11781

    28. Mfcd00035572

    29. Nsc 11781

    30. Akos024319080

    31. Beta-diethylaminoethyl-2-phenylbutyrate

    32. As-74754

    33. Db-042460

    34. Butethamate Citrate Salt, Analytical Standard

    35. Cs-0358831

    36. Ft-0636977

    37. D07502

    38. D83895

    39. J-007208

    40. .beta.-(diethylamino)ethyl Ethylphenylacetate Citrate

    41. Q27265823

    42. Butyric Acid, 2-(diethylamino)ethyl Ester, Citrate (1:1)

    43. Diethyl(2-(2-phenylbutyroyloxy)ethyl)ammonium Dihydrogen Citrate

    44. 2-(diethylamino)ethyl 2-phenylbutanoate; 2-hydroxypropane-1,2,3-tricarboxylic Acid

    45. 2-(diethylamino)ethyl2-phenylbutanoate2-hydroxypropane-1,2,3-tricarboxylate(1:x)

    46. 2-hydroxypropane-1,2,3-tricarboxylic Acid--2-(diethylamino)ethyl 2-phenylbutanoate (1/1)

    47. Benzeneacetic Acid, .alpha.-ethyl-, 2-(diethylamino)ethyl Ester, 2-hydroxy-1,2,3-propanetricarboxylate (1:1)

    48. Benzeneacetic Acid, 2-(diethylamino)ethyl Ester, 2-hydroxy-1,2,3-propanetricarboxylate (1:1)

    49. Benzeneacetic Acid, Alpha-ethyl-, 2-(diethylamino)ethyl Ester, 2-hydroxy-1,2,3-propanetricarboxylate (1:1)

    2.4 Create Date
    2005-03-26
    3 Chemical and Physical Properties
    Molecular Weight 455.5 g/mol
    Molecular Formula C22H33NO9
    Hydrogen Bond Donor Count4
    Hydrogen Bond Acceptor Count10
    Rotatable Bond Count14
    Exact Mass455.21553163 g/mol
    Monoisotopic Mass455.21553163 g/mol
    Topological Polar Surface Area162 Ų
    Heavy Atom Count32
    Formal Charge0
    Complexity473
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count1
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count2