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Also known as: Asthmalitan, Beta-2, 2576-92-3, Dl-isoetharine hydrochloride, Isoetharine hcl, 51v8u784h3

Molecular Formula

C₁₃H₂₂ClNO₃

Molecular Weight

275.77 g/mol

InChI Key

MUFDLGGSOCHQOC-HTKOBJQYSA-N

FDA UNII

51V8U784H3

1 2D Structure

Beta-2

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-[(1S,2R)-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/t10-,13+;/m1./s1

2.1.3 InChI Key

MUFDLGGSOCHQOC-HTKOBJQYSA-N

2.1.4 Canonical SMILES

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

2.1.5 Isomeric SMILES

CC[C@H]([C@H](C1=CC(=C(C=C1)O)O)O)NC(C)C.Cl

2.2 Other Identifiers

2.2.1 UNII

51V8U784H3

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. Asthmalitan

2. Beta-2

3. 2576-92-3

4. Dl-isoetharine Hydrochloride

5. Isoetharine Hcl

6. 51v8u784h3

7. Isoetharine Hydrochloride (250 Mg)

8. 1,2-benzenediol, 4-(1-hydroxy-2-((1-methylethyl)amino)butyl)-, Hydrochloride

9. 4-[(1s,2r)-1-hydroxy-2-(propan-2-ylamino)butyl]benzene-1,2-diol;hydrochloride

10. Isoetharine Hydrochloride S/f

11. Einecs 219-927-9

12. Isoetharine Hydrochloride [usan:ban]

13. Unii-51v8u784h3

14. Numotac

15. 3,4-dihydroxy-alpha-(1-(isopropylamino)propyl)benzyl Alcohol Hydrochloride

16. 37sr0chr8l

17. Dtxsid90948629

18. Isoetharine Hydrochloride [mi]

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

20. Isoetarine Hydrochloride [who-dd]

21. Isoetharine Hydrochloride [vandf]

22. Isoetharine Hydrochloride [usp-rs]

23. Isoetarine Hydrochloride, (1s,2r)-

24. Isoetharine Hydrochloride, (1s,2r)-

25. Isoetharine Hydrochloride [orange Book]

26. Isoetharine Hydrochloride [usp Impurity]

27. Q27260926

28. 3,4-dihydroxy-.alpha.-(1-(isopropylamino)propyl)benzyl Alcohol Hydrochloride

29. 4-{1-hydroxy-2-[(propan-2-yl)amino]butyl}benzene-1,2-diol--hydrogen Chloride (1/1)

30. 1,2-benzenediol, 4-((1r,2s)-1-hydroxy-2-((1-methylethyl)amino)butyl)-, Hydrochloride (1:1), Rel-

2.4 Create Date

2005-06-24

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	2
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2