Thiamine Mononitrate

Synopsis, Chemistry

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Also known as: 532-43-4, Thiamine mononitrate, Vitamin b1 nitrate, Vitamin b1 mononitrate, Aneurine mononitrate, Betabion mononitrate

Molecular Formula

C₁₂H₁₇N₅O₄S

Molecular Weight

327.36 g/mol

InChI Key

UIERGBJEBXXIGO-UHFFFAOYSA-N

FDA UNII

8K0I04919X

3-((4-Amino-2-methyl-5-pyrimidinyl)methyl)-5-(2- hydroxyethyl)-4-methylthiazolium chloride.

1 2D Structure

Thiamine Mononitrate

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol;nitrate

2.1.2 InChI

InChI=1S/C12H17N4OS.NO3/c1-8-11(3-4-17)18-7-16(8)6-10-5-14-9(2)15-12(10)13;2-1(3)4/h5,7,17H,3-4,6H2,1-2H3,(H2,13,14,15);/q+1;-1

2.1.3 InChI Key

UIERGBJEBXXIGO-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC1=C(SC=[N+]1CC2=CN=C(N=C2N)C)CCO.[N+](=O)([O-])[O-]

2.2 Other Identifiers

2.2.1 UNII

8K0I04919X

2.3 Synonyms

2.3.1 MeSH Synonyms

1. Aneurin

2. Mononitrate, Thiamine

3. Thiamin

4. Thiamine

5. Thiamine Mononitrate

6. Vitamin B 1

7. Vitamin B1

2.3.2 Depositor-Supplied Synonyms

1. 532-43-4

2. Thiamine Mononitrate

3. Vitamin B1 Nitrate

4. Vitamin B1 Mononitrate

5. Aneurine Mononitrate

6. Betabion Mononitrate

7. Thiamine Nitrate (salt)

8. Thiamin Mononitrate

9. Thiamine Mononitrate [usp]

10. Vitamin B1 (as Thiamine Nitrate)

11. 2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol;nitrate

12. 8k0i04919x

13. Thiazolium, 3-((4-amino-2-methyl-5-pyrimidinyl)methyl)-5-(2-hydroxyethyl)-4-methyl-, Nitrate (salt)

14. Aneurine Nitrate

15. Thiamine Mononitrate (usp)

16. 3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium Nitrate

17. Thiaminenitrate

18. Vitamin B(sub 1) Nitrate

19. Mononitrato De Tiamina

20. Einecs 208-537-4

21. Thiamin Nitrate

22. Unii-8k0i04919x

23. Thiamini Mononitras

24. Vitanon (tn)

25. Mfcd00036330

26. Thiamine Nitrate, 95%

27. Thiamine Mononitrate,(s)

28. Thiamine Nitrate (jp17)

29. 3-((4-amino-2-methyl-5-pyrimidinyl)methyl)-5-(2-hydroxyethyl)-4-methylthiazolium Nitrate

30. 3-(4-amino-2-methylpyrimidyl-5-methyl)-4-methyl-5,beta-hydroxyethylthiazolium Nitrate

31. Dsstox_cid_18762

32. Dsstox_rid_79391

33. Dsstox_gsid_38762

34. Schembl60971

35. Thiamine Nitrate, Aldrichcpr

36. Thiamine Nitrate [jan]

37. Thiamine Nitrate [inci]

38. Chembl2104496

39. Dtxsid4038762

40. Thiamine Mononitrate [mi]

41. Thiamine Nitrate [mart.]

42. Thiamine Mononitrate [fcc]

43. Hy-b2223

44. Thiamine Mononitrate [vandf]

45. Tox21_302321

46. Thiamine Mononitrate [who-dd]

47. Thiamine Mononitrate [who-ip]

48. Akos015918391

49. Akos015961239

50. Thiamine Nitrate [ep Impurity]

51. Cs-7673

52. Thiamine Mononitrate, >=98% (hplc)

53. Thiamine Nitrate [ep Monograph]

54. Ncgc00255700-01

55. 3-((4-amino-2-methyl-5-pyrimidinyl)methyl)-5-(2-hydroxyethyl)-4-m-ethylthiazolium Nitrate (salt)

56. Ac-13450

57. As-15189

58. Cas-532-43-4

59. Thiamine Nitrate (salt) [who-ip]

60. Thiazolium, 3-((4-amino-2-methyl-5-pyrimidinyl)methyl)-5-(2-hydroxyethyl)-4-m-ethyl-, Nitrate (salt)

61. Thiazolium,3-[(4-amino-2-methyl-5-pyrimidinyl)methyl]-5-(2-hydroxyethyl)-4-methyl-,nitrate (salt)

62. Thiamini Mononitras [who-ip Latin]

63. Thiamine Mononitrate [usp Monograph]

64. Ft-0657793

65. T0182

66. 3-((4-amino-2-methylpyrimidin-5-yl)methyl)

67. D03277

68. E78994

69. A829473

70. Q7783874

71. Thiamine Mononitrate 10 Microg/ml In Acetonitrile:water

72. Thiamine Mononitrate, British Pharmacopoeia (bp) Reference Standard

73. Thiamine Nitrate, European Pharmacopoeia (ep) Reference Standard

74. Thiamine Nitrate, Pharmaceutical Secondary Standard; Certified Reference Material

75. 3-((4-amino-2-methylpyrimidin-5-yl)methyl)-5-(2-hydroxyethyl)-4-methylthiazol-3-ium Nitrate

76. Thiazolium, 3-((4-amino-2-methyl-5-pyrimidinyl)methyl)-5-(2-hydroxyethyl)-4-methyl-, Nitrate (1:1)

77. Thiazolium, 3-[(4-amino-2-methyl-5-pyrimidinyl)methyl]-5-(2hydroxyethyl)-4-m-ethyl-, Nitrate (salt)

2.4 Create Date

2005-08-08

3 Chemical and Physical Properties

Molecular Formula	C₁₂H₁₇N₅O₄S
Molecular Weight	327.36 g/mol
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	4
Exact Mass	327.10012521 g/mol
Monoisotopic Mass	327.10012521 g/mol
Topological Polar Surface Area	167 Å²
Heavy Atom Count	22
Formal Charge	0
Complexity	287
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2