Butamirate Citrate

Synopsis, Chemistry

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Also known as: 18109-81-4, Abbott 36581, Butamirate citrate [usan], Hh 197, Hh-197, Abbott-36581

Molecular Formula

C₂₄H₃₇NO₁₀

Molecular Weight

499.6 g/mol

InChI Key

JVKMHUAWFDGPTF-UHFFFAOYSA-N

FDA UNII

67HP51L98R

1 2D Structure

Butamirate Citrate

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-[2-(diethylamino)ethoxy]ethyl 2-phenylbutanoate;2-hydroxypropane-1,2,3-tricarboxylic acid

2.1.2 InChI

InChI=1S/C18H29NO3.C6H8O7/c1-4-17(16-10-8-7-9-11-16)18(20)22-15-14-21-13-12-19(5-2)6-3;7-3(8)1-6(13,5(11)12)2-4(9)10/h7-11,17H,4-6,12-15H2,1-3H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)

2.1.3 InChI Key

JVKMHUAWFDGPTF-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CCC(C1=CC=CC=C1)C(=O)OCCOCCN(CC)CC.C(C(=O)O)C(CC(=O)O)(C(=O)O)O

2.2 Other Identifiers

2.2.1 UNII

67HP51L98R

2.3 Synonyms

2.3.1 MeSH Synonyms

1. 2-(2-(diethylamino)ethoxy)ethyl-2-phenylbutyrate Citrate

2. 2-(2-diethylaminoethoxy)ethyl-2-phenylbutamyrate Dihydrogen Citrate

3. Butamirate

4. Butamyrate Citrate

5. Hh 197

6. Sinecod

2.3.2 Depositor-Supplied Synonyms

1. 18109-81-4

2. Abbott 36581

3. Butamirate Citrate [usan]

4. Hh 197

5. Hh-197

6. Abbott-36581

7. Butamirate (citrate)

8. Acodeen

9. Sincodeen

10. Sincodin

11. Sincodix

12. Sinecod

13. 2-(2-(diethylamino)ethoxy)ethyl 2-phenylbutyrate Citrate (1:1)

14. 67hp51l98r

15. 2-[2-(diethylamino)ethoxy]ethyl 2-phenylbutanoate;2-hydroxypropane-1,2,3-tricarboxylic Acid

16. Sincodex

17. Butamirate Citrate (usan)

18. Butamyrate Citrate

19. Dsstox_cid_26270

20. Dsstox_rid_81497

21. Dsstox_gsid_46270

22. Cas-18109-81-4

23. Einecs 242-006-8

24. Unii-67hp51l98r

25. Oxeladin Impurity D

26. 2-(2-(diethylamino)ethoxy)-ethyl 2-phenylbutyrate Citrate

27. Phenyl Acetic Acid Diethylaminoethoxyethanol Ester Citrate

28. 2-phenylbutyric Acid 2-(2-(diethylamino)ethoxy)ethyl Ester Citrate

29. Butamirate-[d5] Citrate

30. Alpha-ethylbenzeneacetic Acid 2-(2-(diethylamino)ethoxy)ethyl Ester Citrate

31. Schembl636120

32. Butamirate Citrate [mi]

33. Chembl2106133

34. Dtxsid0046270

35. Butamirate Citrate [mart.]

36. Bcp22355

37. Butamirate Citrate [who-dd]

38. Tox21_111952

39. Stk069532

40. Akos005390008

41. Diethyl(2-(2-(2-phenylbutyroyloxy)ethoxy)ethyl)ammonium Dihydrogencitrate

42. Tox21_111952_1

43. Butyric Acid, 2-phenyl-, 2-(2-(diethylamino)ethoxy)ethyl Ester, Citrate

44. Ncgc00160645-02

45. Alpha-ethylbenzeneacetic Acid, 2-(2-(diethylamino)ethoxy)ethyl Ester, 2-hydroxy-1,2,3-propanetricarboxylate (1:1)

46. Benzeneacetic Acid, Alpha-ethyl-2-(2-(diethylamino)ethoxy)ethyl Ester, 2-hydroxy-1,2,3-propanetricarboxylate (1:1)

47. Ft-0663922

48. Ft-0663923

49. D03184

50. J-011560

51. Q27264132

52. Alpha-(ethyl)benzeneacetic Acid 2-[2-(diethylamino)ethoxy]ethyl Ester

53. 2-[2-(diethylamino)ethoxy]ethyl 2-phenylbutanoate 2-hydroxypropane-1,2,3-tricarboxylate (salt)

54. Benzeneacetic Acid, .alpha.-ethyl-2-(2-(diethylamino)ethoxy)ethyl Ester, 2-hydroxy-1,2,3-propanetricarboxylate (1:1)

2.4 Create Date

2005-08-08

3 Chemical and Physical Properties

Molecular Formula	C₂₄H₃₇NO₁₀
Molecular Weight	499.6 g/mol
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	11
Rotatable Bond Count	17
Exact Mass	499.24174638 g/mol
Monoisotopic Mass	499.24174638 g/mol
Topological Polar Surface Area	171 Å²
Heavy Atom Count	35
Formal Charge	0
Complexity	513
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2