ISOETHARINE HYDROCHLORIDE

Synopsis, Chemistry

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Also known as: 50-96-4, Isoetarine hydrochloride, Isoetharine hcl, Isoetharine hydrochloride [usp], Isoetharine (hydrochloride), Bronkosol

Molecular Formula

C₁₃H₂₂ClNO₃

Molecular Weight

275.77 g/mol

InChI Key

MUFDLGGSOCHQOC-UHFFFAOYSA-N

1 2D Structure

ISOETHARINE HYDROCHLORIDE

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

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

2.1.2 InChI

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

2.1.3 InChI Key

MUFDLGGSOCHQOC-UHFFFAOYSA-N

2.1.4 Canonical SMILES

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

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 50-96-4

2. Isoetarine Hydrochloride

3. Isoetharine Hcl

4. Isoetharine Hydrochloride [usp]

5. Isoetharine (hydrochloride)

6. Bronkosol

7. 2576-92-3

8. 4-[1-hydroxy-2-(propan-2-ylamino)butyl]benzene-1,2-diol;hydrochloride

9. 4-[1-hydroxy-2-(propan-2-ylamino)butyl]benzene-1,2-diol Hydrochloride

10. Numotac Hydrochloride

11. Dilabron Hydrochloride

12. Isoetharine Hydrochloride (usp)

13. Isoetarin Hydrochloride

14. Neosuprel Hydrochloride

15. Neoisuprel Hydrochloride

16. Bronkometer Hydrochloride

17. Etyprenaline Hydrochloride

18. (r,*)-(+/-)-4-[1-hydroxy-2-[(1-methylethyl)amino]butyl]pyrocatechol Hydrochloride

19. 1-(3,4-dihydroxyphenyl)-2-isopropylamino-1-butanol Hydrochloride

20. Beta-2 (tn)

21. Schembl211343

22. Chembl1200920

23. Hy-b1481b

24. Dtxsid001018907

25. Caa57692

26. Benzyl Alcohol, 3,4-dihydroxy-alpha-(1-(isopropylamino)propyl)-, Hydrochloride

27. Ls-14246

28. Cs-0031429

29. D02093

30. (r,*)-()-4-[1-hydroxy-2-[(1-methylethyl)amino]butyl]pyrocatechol Hydrochloride

2.3 Create Date

2005-08-08

3 Chemical and Physical Properties

Molecular Formula	C₁₃H₂₂ClNO₃
Molecular Weight	275.77 g/mol
Hydrogen Bond Donor Count	5
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	5
Exact Mass	275.1288213 g/mol
Monoisotopic Mass	275.1288213 g/mol
Topological Polar Surface Area	72.7 Å²
Heavy Atom Count	18
Formal Charge	0
Complexity	223
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