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Technical details about Isoetharine, learn more about the structure, uses, toxicity, action, side effects and more

Isoetharine

Synopsis, Chemistry

APIs // Active Pharmaceutical Ingredients

2 Suppliers, 2 USDMF

DOSSIERs // Finished Dosage Forms

2 Dossiers, 2 FDA Orange Book

1. Also known as: Isoetharine mesylate salt, 7279-75-6, Isoetarine mesilate, Isotharine mesylate, Isoetharine (mesylate), 4-[1-hydroxy-2-([1-methylethyl]amino)butyl]-1,2-benzenediol methanesulfonate

Molecular Formula

C₁₄H₂₅NO₆S

Molecular Weight

335.42 g/mol

InChI Key

SOYAGMVKMXZVNZ-UHFFFAOYSA-N

Adrenergic beta-2 agonist used as bronchodilator for emphysema, bronchitis and asthma.

1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-[1-hydroxy-2-(propan-2-ylamino)butyl]benzene-1,2-diol;methanesulfonic acid

2.1.2 InChI

InChI=1S/C13H21NO3.CH4O3S/c1-4-10(14-8(2)3)13(17)9-5-6-11(15)12(16)7-9;1-5(2,3)4/h5-8,10,13-17H,4H2,1-3H3;1H3,(H,2,3,4)

2.1.3 InChI Key

SOYAGMVKMXZVNZ-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CCC(C(C1=CC(=C(C=C1)O)O)O)NC(C)C.CS(=O)(=O)O

2.2 Synonyms

2.2.1 MeSH Synonyms

1. Bronkometer

2. Etyprenalinum

3. Isoetarin

4. Isoetharine

5. Mesylate, Isoetharine

2.2.2 Depositor-Supplied Synonyms

1. Isoetharine Mesylate Salt

2. 7279-75-6

3. Isoetarine Mesilate

4. Isotharine Mesylate

5. Isoetharine (mesylate)

6. 4-[1-hydroxy-2-([1-methylethyl]amino)butyl]-1,2-benzenediol Methanesulfonate

7. Mls000069674

8. Nsc-759286

9. Isoetarine Mesilate; Isoetharine Mesylate

10. Smr000058457

11. 4-[1-hydroxy-2-(propan-2-ylamino)butyl]benzene-1,2-diol;methanesulfonic Acid

12. Isoetharine Mesilate

13. Isoetharine Mesylate (usp)

14. Sr-01000000183

15. Bronkometer (tn)

16. Ncgc00017071-01

17. Cas-7279-75-6

18. Prestwick_1003

19. Opera_id_1465

20. Dsstox_cid_25571

21. Dsstox_rid_80968

22. Dsstox_gsid_45571

23. Mls001146940

24. Schembl212005

25. Regid_for_cid_23702

26. Chembl1201153

27. Dtxsid2045571

28. 5-propylthiophene-3-carboxylicacid

29. Hms1570e20

30. Hms2093j16

31. Hms2097e20

32. Hms2230f06

33. Hms3262g03

34. Hms3714e20

35. Pharmakon1600-01505977

36. Hy-b1481

37. Tox21_110768

38. Tox21_500671

39. Nsc759286

40. Akos015889242

41. Ccg-213584

42. Lp00671

43. Ncgc00016157-02

44. Ncgc00094032-01

45. Ncgc00261356-01

46. Cs-0013181

47. Eu-0100671

48. Sw197083-3

49. D04626

50. I 3639

51. Sr-01000000183-2

52. Sr-01000000183-4

53. Sr-01000000183-6

54. 4-(1-hydroxy-2-(isopropylamino)butyl)benzene-1,2-diol Methanesulfonate

55. 4-[1-hydroxy-2-[(1-methylethyl)amino]butyl]-1,2-benzenediol Mesylate

2.3 Create Date

2005-06-29

3 Chemical and Physical Properties

Molecular Formula	C₁₄H₂₅NO₆S
Molecular Weight	335.42 g/mol
Hydrogen Bond Donor Count	5
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	5
Exact Mass	335.14025869 g/mol
Monoisotopic Mass	335.14025869 g/mol
Topological Polar Surface Area	136 Å²
Heavy Atom Count	22
Formal Charge	0
Complexity	315
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	2
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2

4 Pharmacology and Biochemistry

4.1 MeSH Pharmacological Classification

Adrenergic beta-2 Receptor Agonists

Compounds bind to and activate ADRENERGIC BETA-2 RECEPTORS. (See all compounds classified as Adrenergic beta-2 Receptor Agonists.)

Bronchodilator Agents

Agents that cause an increase in the expansion of a bronchus or bronchial tubes. (See all compounds classified as Bronchodilator Agents.)

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