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Chemistry

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Also known as: 93-69-6, O-tolylbiguanide, O-tolyl biguanide, 1-o-tolylbiguanide, 2-tolylbiguanide, Sopanox

Molecular Formula

C₉H₁₃N₅

Molecular Weight

191.23 g/mol

InChI Key

SQZCAOHYQSOZCE-UHFFFAOYSA-N

FDA UNII

5T9Z06LCV4

1 2D Structure

1-O-Tolylbiguanide

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

1-(diaminomethylidene)-2-(2-methylphenyl)guanidine

2.1.2 InChI

InChI=1S/C9H13N5/c1-6-4-2-3-5-7(6)13-9(12)14-8(10)11/h2-5H,1H3,(H6,10,11,12,13,14)

2.1.3 InChI Key

SQZCAOHYQSOZCE-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC1=CC=CC=C1N=C(N)N=C(N)N

2.2 Other Identifiers

2.2.1 UNII

5T9Z06LCV4

2.3 Synonyms

2.3.1 MeSH Synonyms

1. 2-tolylbiguanide

2. 2-tolylbiguanide Monohydrochloride

3. Ortho-tolylbiguanide

2.3.2 Depositor-Supplied Synonyms

1. 93-69-6

2. O-tolylbiguanide

3. O-tolyl Biguanide

4. 1-o-tolylbiguanide

5. 2-tolylbiguanide

6. Sopanox

7. Aliant

8. O-tolyldiguanide

9. Vulkacit 1000

10. Nocceler Bg

11. Eponoc B

12. N-(2-methylphenyl)imidodicarbonimidic Diamide

13. Imidodicarbonimidic Diamide, N-(2-methylphenyl)-

14. Biguanide, 1-o-tolyl-

15. Nsc 164906

16. 1-(diaminomethylidene)-2-(2-methylphenyl)guanidine

17. 5t9z06lcv4

18. Mfcd00019731

19. Nsc-164906

20. Einecs 202-268-6

21. Brn 0612193

22. Unii-5t9z06lcv4

23. Dimotol

24. A-o-tolyl-biguanid

25. Otbg

26. 1-(o-tolyl) Biguanide

27. Maybridge4_003206

28. Ec 202-268-6

29. Imidodicarbonimidic Diamide, N-(methylphenyl)-

30. Dsstox_cid_22051

31. Dsstox_rid_79906

32. Dsstox_gsid_42051

33. Schembl38790

34. 1-carbamimidamido-n-(2-methylphenyl)methanimidamide

35. 147140-65-6

36. 1-(o-tolyl)biguanide, 98%

37. Chembl3183356

38. Dtxsid3042051

39. Schembl14879645

40. Schembl19038554

41. Sqzcaohyqsozce-uhfffaoysa-

42. 1-o-tolylbiguanide [ii]

43. O-tolyl Biguanide [inci]

44. Albb-022019

45. Nsc51980

46. Zinc3875632

47. Tox21_301315

48. Nsc-51980

49. Nsc164906

50. Stk102789

51. Akos001011970

52. Cas-93-69-6

53. Ncgc00255718-01

54. Ls-06768

55. Db-057421

56. Cs-0152951

57. Ft-0605844

58. T0314

59. En300-59645

60. E76531

61. W-100231

62. Brd-k61920698-003-01-1

63. Q27262844

64. F3297-0020

2.4 Create Date

2005-03-26

3 Chemical and Physical Properties

Molecular Formula	C₉H₁₃N₅
Molecular Weight	191.23 g/mol
XLogP3	0.3
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	2
Exact Mass	191.11709544 g/mol
Monoisotopic Mass	191.11709544 g/mol
Topological Polar Surface Area	103 Å²
Heavy Atom Count	14
Formal Charge	0
Complexity	242
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	1

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