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    CAS 1458-01-1

    BUILDING BLOCK

    PharmaCompass
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    2D Structure
    Also known as: 1458-01-1, Amiloride related compound a, 3,5-diamino-6-chloropyrazine-2-carboxylic acid methyl ester, Methyl 3,5-diamino-6-chloropyrazinecarboxylate, Pyrazinecarboxylic acid, 3,5-diamino-6-chloro-, methyl ester, 4kat2q9chl
    Molecular Formula
    C6H7ClN4O2
    Molecular Weight
    202.60  g/mol
    InChI Key
    KOOBYHRLTYIPTH-UHFFFAOYSA-N
    FDA UNII
    4KAT2Q9CHL
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    methyl 3,5-diamino-6-chloropyrazine-2-carboxylate
    2.1.2 InChI
    InChI=1S/C6H7ClN4O2/c1-13-6(12)2-4(8)11-5(9)3(7)10-2/h1H3,(H4,8,9,11)
    2.1.3 InChI Key
    KOOBYHRLTYIPTH-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    COC(=O)C1=C(N=C(C(=N1)Cl)N)N
    2.2 Other Identifiers
    2.2.1 UNII
    4KAT2Q9CHL
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. 1458-01-1

    2. Amiloride Related Compound A

    3. 3,5-diamino-6-chloropyrazine-2-carboxylic Acid Methyl Ester

    4. Methyl 3,5-diamino-6-chloropyrazinecarboxylate

    5. Pyrazinecarboxylic Acid, 3,5-diamino-6-chloro-, Methyl Ester

    6. 4kat2q9chl

    7. Methyl 3,5-diamino-6-chloro-2-pyrazinecarboxylate

    8. 2-pyrazinecarboxylic Acid, 3,5-diamino-6-chloro-, Methyl Ester

    9. Methyl-3,5-diamino-6-chloropyrazine-2-carboxylate

    10. Mfcd01928388

    11. Methyl 3, 5-diamino-6-chloropyrazine-2-carboxylate

    12. Unii-4kat2q9chl

    13. Einecs 215-946-1

    14. Amiloride Impurity A

    15. Methyl3,5-diamino-6-chloropyrazine-2-carboxylate

    16. Schembl1136751

    17. 3,5-diamino-6-chloropyrazinecarboxylic Acid, Methyl Ester

    18. Dtxsid20163161

    19. Act01740

    20. Zinc2004009

    21. Bbl101631

    22. Stl555427

    23. Akos005259674

    24. Cs-w002866

    25. As-17437

    26. Bp-12479

    27. Sy004441

    28. Db-007659

    29. Am20070434

    30. Ft-0601157

    31. M2322

    32. Amiloride Related Compound A [usp-rs]

    33. 458m011

    34. A1-00481

    35. J-008156

    36. J-522115

    37. Methyl 3,5-diamino-6-chloro-2-pyrazinecarboxylate #

    38. Q27259864

    39. Amiloride Hydrochloride Impurity A [ep Impurity]

    40. Methyl 3,5-diamino-6-chloropyrazine-2-carboxylate, 98%

    41. Methyl 3,5-diamino-6-chloropyrazine-2-carboxylate,(s)

    42. 3,5-diamino-6-chloro-pyrazine-2-carboxylic Acid Methyl Ester

    43. 3,5-diamino-6-chloropyrazine-2 Carboxylic Acid Methyl Ester

    44. 3,5-diamino-6-chloro-pyrazine-2-carboxylicacidmethylester

    45. Amiloride Impurity A, European Pharmacopoeia (ep) Reference Standard

    46. Amiloride Related Compound A, United States Pharmacopeia (usp) Reference Standard

    2.4 Create Date
    2005-03-27
    3 Chemical and Physical Properties
    Molecular Weight 202.60 g/mol
    Molecular Formula C6H7ClN4O2
    XLogP30.8
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count6
    Rotatable Bond Count2
    Exact Mass202.0257532 g/mol
    Monoisotopic Mass202.0257532 g/mol
    Topological Polar Surface Area104 Ų
    Heavy Atom Count13
    Formal Charge0
    Complexity203
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1