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ACTIVE PHARMA INGREDIENTS

6 API Suppliers, 2 USDMF, 5 Listed Suppliers, $ API Reference Price

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5 APIs
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Synopsis

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Chemistry

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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

Ectoine

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 Formula	C₆H₁₀N₂O₂
Molecular Weight	142.16 g/mol
XLogP3	-0.8
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	1
Exact Mass	142.074227566 g/mol
Monoisotopic Mass	142.074227566 g/mol
Topological Polar Surface Area	61.7 Å²
Heavy Atom Count	10
Formal Charge	0
Complexity	177
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

API SUPPLIERS

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USDMF

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API Reference Price

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