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    Chemistry

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    Also known as: 1248-42-6, Pitofenone hcl, Pitophenone hydrochloride, He1za4zbex, Baralgin, Baralginketone
    Molecular Formula
    C22H26ClNO4
    Molecular Weight
    403.9  g/mol
    InChI Key
    ZRFIFDFEDPJBII-UHFFFAOYSA-N
    FDA UNII
    HE1ZA4ZBEX
    Pitofenone
    1 2D Structure

    Pitofenone

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    methyl 2-[4-(2-piperidin-1-ylethoxy)benzoyl]benzoate;hydrochloride
    2.1.2 InChI
    InChI=1S/C22H25NO4.ClH/c1-26-22(25)20-8-4-3-7-19(20)21(24)17-9-11-18(12-10-17)27-16-15-23-13-5-2-6-14-23;/h3-4,7-12H,2,5-6,13-16H2,1H3;1H
    2.1.3 InChI Key
    ZRFIFDFEDPJBII-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    COC(=O)C1=CC=CC=C1C(=O)C2=CC=C(C=C2)OCCN3CCCCC3.Cl
    2.2 Other Identifiers
    2.2.1 UNII
    HE1ZA4ZBEX
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. Baralginketone

    2. Methyl 2-(4-(2-piperid-1-ylethoxy)benzoyl) Benzoate

    3. Pitofenone

    4. Pitophenon

    2.3.2 Depositor-Supplied Synonyms

    1. 1248-42-6

    2. Pitofenone Hcl

    3. Pitophenone Hydrochloride

    4. He1za4zbex

    5. Baralgin

    6. Baralginketone

    7. Benzoic Acid, 2-[4-[2-(1-piperidinyl)ethoxy]benzoyl]-, Methyl Ester, Hydrochloride (1:1)

    8. Bulgarketone

    9. Methyl 2-(4-(2-piperidinoethoxy)benzoyl)benzoate Hydrochloride

    10. Methyl 2-[4-(2-piperidin-1-ylethoxy)benzoyl]benzoate Hydrochloride

    11. Methyl 2-[4-[2-piperidinoethoxy]benzoyl]benzoate Hydrochloride

    12. Dsstox_cid_26461

    13. Dsstox_rid_81635

    14. Dsstox_gsid_46461

    15. Methyl 2-(4-(2-(piperidin-1-yl)ethoxy)benzoyl)benzoate Hydrochloride

    16. Cas-1248-42-6

    17. Unii-he1za4zbex

    18. Ncgc00164586-01

    19. Einecs 214-999-8

    20. Pitofenonehydrochloride

    21. Pitophenone Hcl

    22. O-(p-(2-piperidinoethoxy)benzoyl)benzoic Acid Methyl Ester Hydrochloride

    23. Benzoic Acid, O-(p-(2-piperidinoethoxy)benzoyl)-, Methyl Ester, Hydrochloride

    24. Benzoic Acid, 2-(4-(2-(1-piperidinyl)ethoxy)benzoyl)-, Methyl Ester, Hydrochloride

    25. Baralgin Ketone Hydrochloride

    26. Schembl4389235

    27. Chembl2359023

    28. Dtxsid7046461

    29. Tox21_112212

    30. Methyl 2-[4-(2-piperidin-1-ylethoxy)benzoyl]benzoate;hydrochloride

    31. Akos037515594

    32. Tox21_112212_1

    33. Pitofenone Hydrochloride [mart.]

    34. Ncgc00164586-02

    35. Pitofenone Hydrochloride [who-dd]

    36. Bs-14806

    37. Hy-110389

    38. Cs-0034673

    39. Ft-0673951

    40. L10148

    41. Methyl 2-(4-(2-piperidinoethoxy)benzoyl)benzoate Hcl

    42. Q27279883

    43. 4'-(beta-piperidinoethoxy)-2-(carbomethoxy)benzophenone Etaydrochloride

    44. 2-[4-[2-(1-piperidinyl)ethoxy]benzoyl]benzoic Acid Methyl Ester Hydrochloride

    2.4 Create Date
    2005-08-08
    3 Chemical and Physical Properties
    Molecular Weight 403.9 g/mol
    Molecular Formula C22H26ClNO4
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count5
    Rotatable Bond Count8
    Exact Mass403.1550360 g/mol
    Monoisotopic Mass403.1550360 g/mol
    Topological Polar Surface Area55.8 Ų
    Heavy Atom Count28
    Formal Charge0
    Complexity481
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count2

    API Reference Price

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    15-Jan-2021
    13-Aug-2024
    KGS
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