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    Ectoine

    ACTIVE PHARMA INGREDIENTS

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    $ API Ref.Price (USD/KG) : 907Xls

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    2D Structure
    Also known as: 96702-03-3, L-ectoine, (s)-2-methyl-3,4,5,6-tetrahydropyrimidine-4-carboxylic acid, Thp(b), 7gxz3858ry, (s)-2-methyl-1,4,5,6-tetrahydropyrimidine-4-carboxylic acid
    Molecular Formula
    C6H10N2O2
    Molecular Weight
    142.16  g/mol
    InChI Key
    WQXNXVUDBPYKBA-YFKPBYRVSA-N
    FDA UNII
    7GXZ3858RY
    Ectoine is a metabolite found in or produced by Escherichia coli (strain K12, MG1655).
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (6S)-2-methyl-1,4,5,6-tetrahydropyrimidine-6-carboxylic acid
    2.1.2 InChI
    InChI=1S/C6H10N2O2/c1-4-7-3-2-5(8-4)6(9)10/h5H,2-3H2,1H3,(H,7,8)(H,9,10)/t5-/m0/s1
    2.1.3 InChI Key
    WQXNXVUDBPYKBA-YFKPBYRVSA-N
    2.1.4 Canonical SMILES
    CC1=NCCC(N1)C(=O)O
    2.1.5 Isomeric SMILES
    CC1=NCC[C@H](N1)C(=O)O
    2.2 Other Identifiers
    2.2.1 UNII
    7GXZ3858RY
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. 1,4,5,6-tetrahydro-2-methyl-4-pyrimidinecarboxylic Acid

    2. Ectoin

    2.3.2 Depositor-Supplied Synonyms

    1. 96702-03-3

    2. L-ectoine

    3. (s)-2-methyl-3,4,5,6-tetrahydropyrimidine-4-carboxylic Acid

    4. Thp(b)

    5. 7gxz3858ry

    6. (s)-2-methyl-1,4,5,6-tetrahydropyrimidine-4-carboxylic Acid

    7. Chebi:27592

    8. (4s)-2-methyl-1,4,5,6-tetrahydropyrimidine-4-carboxylic Acid

    9. (6s)-2-methyl-1,4,5,6-tetrahydropyrimidine-6-carboxylic Acid

    10. (s)-2-methyl- 1,4,5,6-tetrahydropyrimidine-4-carboxylic Acid

    11. Ectoin

    12. (+)-1,4,5,6-tetrahydro-2-methyl-4-pyrimidinecarboxylic Acid

    13. Smr000127407

    14. Ectoine, Primary Pharmaceutical Reference Standard

    15. Unii-7gxz3858ry

    16. Mfcd03419286

    17. Nsc-614616

    18. (4s)-2-methyl-1,4,5,6-tetrahydropyrimidine-4-carboxylate

    19. 4cs

    20. Ectoine, Osmoprotectant

    21. Ectoin [inci]

    22. Ectoine [mi]

    23. 4-pyrimidinecarboxylicacid, 3,4,5,6-tetrahydro-2-methyl-, (4s)-

    24. Ectoine [who-dd]

    25. Schembl93532

    26. Us9138393, Ectoine

    27. Us9144538, Ectoine

    28. Mls001332487

    29. Mls001332488

    30. Chembl1230264

    31. Dtxsid50869280

    32. Bdbm181140

    33. Ectoine, >=95.0% (hplc)

    34. (4s)-3,4,5,6-tetrahydro-2-methyl-4-pyrimidinecarboxylic Acid

    35. Ex-a1678

    36. Zinc1612568

    37. 4-pyrimidinecarboxylic Acid, 1,4,5,6-tetrahydro-2-methyl-, (4s)-

    38. S5591

    39. Akos006348056

    40. Ccg-266161

    41. Ds-3343

    42. Nsc 614616

    43. Ac-33942

    44. Hy-107784

    45. Cs-0030647

    46. E1372

    47. C06231

    48. I11596

    49. Q414414

    50. (s)-1,4,5,6-tetrahydro-2-methyl-4-pyrimi-dinecarboxylic Acid

    51. (s)-1,4,5,6-tetrahydro-2-methyl-4-pyrimidinecarboxylic Acid

    52. (6s)-2-methyl-1,4,5,6-tetrahydropyrimidin-3-ium-6-carboxylate

    53. 4-pyrimidinecarboxylic Acid, 1,4,5,6-tetrahydro-2-methyl-, (+)-

    54. Ectoine (2-methyl-1,4,5,6-tetrahydropyrimidine-4-carboxylic Acid)

    2.4 Create Date
    2005-07-19
    3 Chemical and Physical Properties
    Molecular Weight 142.16 g/mol
    Molecular Formula C6H10N2O2
    XLogP3-0.8
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count3
    Rotatable Bond Count1
    Exact Mass142.074227566 g/mol
    Monoisotopic Mass142.074227566 g/mol
    Topological Polar Surface Area61.7 Ų
    Heavy Atom Count10
    Formal Charge0
    Complexity177
    Isotope Atom Count0
    Defined Atom Stereocenter Count1
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1