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    Technical details about Hexahydroazepine, learn more about the structure, uses, toxicity, action, side effects and more

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    Hexahydroazepine

    APIs // Active Pharmaceutical Ingredients

    PRICE INFORMATION

    PharmaCompass

    Centrient is a leading manufacturer of Beta-Lactam Antibiotics and a provider of next-generation Statins and Antifungals.

    IKF/Pharmasynthese have been with fine chemicals market and APIs performance for more than 40 years.

    2D Structure
    1. Also known as: Azepane, 111-49-9, Hexahydroazepine, Perhydroazepine, Homopiperidine, Hexamethylenimine
    Molecular Formula
    C6H13N
    Molecular Weight
    99.17  g/mol
    InChI Key
    ZSIQJIWKELUFRJ-UHFFFAOYSA-N
    FDA UNII
    CZD076G73R
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    azepane
    2.1.2 InChI
    InChI=1S/C6H13N/c1-2-4-6-7-5-3-1/h7H,1-6H2
    2.1.3 InChI Key
    ZSIQJIWKELUFRJ-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    C1CCCNCC1
    2.2 Other Identifiers
    2.2.1 UNII
    CZD076G73R
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. Hexahydroazepine

    2. Hexahydroazepine Hydrochloride

    3. Perhydroazepine

    2.3.2 Depositor-Supplied Synonyms

    1. Azepane

    2. 111-49-9

    3. Hexahydroazepine

    4. Perhydroazepine

    5. Homopiperidine

    6. Hexamethylenimine

    7. Hexahydro-1h-azepine

    8. 1h-azepine, Hexahydro-

    9. Azacycloheptane

    10. 1-azacycloheptane

    11. Azepan

    12. Cyclohexamethylenimine

    13. Hexamethylene Imine

    14. Azepine, Hexahydro-

    15. Nsc 16236

    16. Mfcd00006934

    17. Czd076g73r

    18. G 0

    19. Chebi:32616

    20. Nsc-16236

    21. Dsstox_cid_6879

    22. Dsstox_rid_78234

    23. Dsstox_gsid_26879

    24. Cycloheptane, 1-aza-

    25. Cas-111-49-9

    26. Hsdb 562

    27. Einecs 203-875-9

    28. Un2493

    29. Brn 0001084

    30. Unii-czd076g73r

    31. Cp 18407

    32. Ai3-26610

    33. Ccris 8886

    34. Azepane #

    35. Hexamethyleneimine, 99%

    36. Wln: T7mtj

    37. Hexamethylene Imine (hmi)

    38. Ec 203-875-9

    39. 5-20-04-00003 (beilstein Handbook Reference)

    40. Chembl1375444

    41. Dtxsid1026879

    42. Hexamethyleneimine [hsdb]

    43. 2,3,4,5,6,7-hexahydroazepine

    44. Act03374

    45. Cs-b0958

    46. Nsc16236

    47. Str01425

    48. Zinc3636476

    49. Tox21_201482

    50. Tox21_303304

    51. Stl124104

    52. Akos000119078

    53. Un 2493

    54. 2,3,4,5,6,7-hexahydro-1h-azepine

    55. Ncgc00091040-01

    56. Ncgc00091040-02

    57. Ncgc00257117-01

    58. Ncgc00259033-01

    59. Bp-30036

    60. H0092

    61. D77224

    62. Hexamethyleneimine [un2493] [flammable Liquid]

    63. Q421530

    64. J-002592

    65. J-521455

    66. Z57127566

    67. F2190-0324

    2.4 Create Date
    2004-09-16
    3 Chemical and Physical Properties
    Molecular Weight 99.17 g/mol
    Molecular Formula C6H13N
    XLogP31.2
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count1
    Rotatable Bond Count0
    Exact Mass99.104799419 g/mol
    Monoisotopic Mass99.104799419 g/mol
    Topological Polar Surface Area12 Ų
    Heavy Atom Count7
    Formal Charge0
    Complexity37.4
    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

    HEXAMETHYLENEIMINE WAS FOUND TO BE A URINARY METABOLITE OF THE CARCINOGEN N-NITROSOHEXAMETHYLENEIMINE IN MALE RATS.

    GRANDJEAN CJ; METABOLISM OF N-NITROSOHEXAMETHYLENEIMINE; J NATL CANCER INST 57(1) 181 (1976)

    HEXAMETHYLENIMINE WAS FOUND TO BE A URINARY METABOLITE OF PIVMECILLINAM IN HUMANS.

    HATTORI M ET AL; METABOLITES OF PIVMECILLINAM IN HUMAN URINE; CHEMOTHERAPY (TOKYO) 25(1) 123 (1977)

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