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    CAS 85006-31-1

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 85006-31-1, Methyl3-amino-4-methylthiophene-2-carboxylate, 3-amino-4-methylthiophene-2-carboxylic acid methyl ester, 2-thiophenecarboxylic acid, 3-amino-4-methyl-, methyl ester, 3-aminoarticaine, Methyl 3-amino-4-methyl-2-thenoate
    Molecular Formula
    C7H9NO2S
    Molecular Weight
    171.22  g/mol
    InChI Key
    YICRPERKKBDRSP-UHFFFAOYSA-N
    FDA UNII
    3LA24473AS
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    methyl 3-amino-4-methylthiophene-2-carboxylate
    2.1.2 InChI
    InChI=1S/C7H9NO2S/c1-4-3-11-6(5(4)8)7(9)10-2/h3H,8H2,1-2H3
    2.1.3 InChI Key
    YICRPERKKBDRSP-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CC1=CSC(=C1N)C(=O)OC
    2.2 Other Identifiers
    2.2.1 UNII
    3LA24473AS
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. 85006-31-1

    2. Methyl3-amino-4-methylthiophene-2-carboxylate

    3. 3-amino-4-methylthiophene-2-carboxylic Acid Methyl Ester

    4. 2-thiophenecarboxylic Acid, 3-amino-4-methyl-, Methyl Ester

    5. 3-aminoarticaine

    6. Methyl 3-amino-4-methyl-2-thenoate

    7. 3-amino-4-methyl-2-thiophenecarboxylic Acid Methyl Ester

    8. Mfcd00051822

    9. 3la24473as

    10. Methyl 3-amino-4-methyl-2-thiophenecarboxylate

    11. Methyl-3-amino-4-methylthiophene-2-carboxylate

    12. Methyl 3-amino-4-methylthiophene-2-carboxylate (3-aminoarticaine)

    13. Unii-3la24473as

    14. Einecs 285-060-8

    15. Articaine Impurity I

    16. Tricyclohexyltinchloride

    17. Schembl163725

    18. Yicrperkkbdrsp-uhfffaoysa-

    19. Zinc82002

    20. Dtxsid50234070

    21. Geo-01745

    22. Akos004912331

    23. Ac-8360

    24. Ccg-243249

    25. Cs-w020012

    26. Fs-1510

    27. Sdccgmls-0066226.p001

    28. Sy012772

    29. Db-030945

    30. Methyl 3-amino-4-methylthiophenecarboxylate

    31. Am20110219

    32. Ft-0614987

    33. M1772

    34. Methyl 3-amino-4-methylthiophene-2-carboxlate

    35. 06m311

    36. Methyl 4-methyl-3-aminothiophene-2-carboxylate

    37. Methyl 3-amino-4-methyl-2-thiophene Carboxylate

    38. 2-methoxycarbonyl-3-amino-4-methylthiophene

    39. Q-100858

    40. Methyl 3-amino-4-methylthiophene-2-carboxylate, 97%

    41. Q27257520

    42. Articaine Hydrochloride Impurity I [ep Impurity]

    43. Methyl 3-amino-thiophene-2-carboxylic Acid Methyl Ester

    44. 3-amino-4-methyl-2-thiophene Carboxylic Acid Methyl Ester

    45. 3-amino-4-methyl-thiophene-2-carboxylic Acid Methyl Ester

    2.4 Create Date
    2005-07-19
    3 Chemical and Physical Properties
    Molecular Weight 171.22 g/mol
    Molecular Formula C7H9NO2S
    XLogP32
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count4
    Rotatable Bond Count2
    Exact Mass171.03539970 g/mol
    Monoisotopic Mass171.03539970 g/mol
    Topological Polar Surface Area80.6 Ų
    Heavy Atom Count11
    Formal Charge0
    Complexity163
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1