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ACTIVE PHARMA INGREDIENTS

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Chemistry

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Also known as: 13900-12-4, Butethamate citrate salt, 2-diethylaminoethyl 2-phenylbutyrate citrate salt, 2-(diethylamino)ethyl 2-phenylbutanoate 2-hydroxypropane-1,2,3-tricarboxylate(1:x), Mls000069529, 2-(diethylamino)ethyl 2-phenylbutanoate;2-hydroxypropane-1,2,3-tricarboxylic acid

Molecular Formula

C₂₂H₃₃NO₉

Molecular Weight

455.5 g/mol

InChI Key

VVNURWKSPYZZCI-UHFFFAOYSA-N

FDA UNII

70430R0X79

1 2D Structure

Butetamate Citrate

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

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

2.1.2 InChI

InChI=1S/C16H25NO2.C6H8O7/c1-4-15(14-10-8-7-9-11-14)16(18)19-13-12-17(5-2)6-3;7-3(8)1-6(13,5(11)12)2-4(9)10/h7-11,15H,4-6,12-13H2,1-3H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)

2.1.3 InChI Key

VVNURWKSPYZZCI-UHFFFAOYSA-N

2.1.4 Canonical SMILES

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

2.2 Other Identifiers

2.2.1 UNII

70430R0X79

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 13900-12-4

2. Butethamate Citrate Salt

3. 2-diethylaminoethyl 2-phenylbutyrate Citrate Salt

4. 2-(diethylamino)ethyl 2-phenylbutanoate 2-hydroxypropane-1,2,3-tricarboxylate(1:x)

5. Mls000069529

6. 2-(diethylamino)ethyl 2-phenylbutanoate;2-hydroxypropane-1,2,3-tricarboxylic Acid

7. Nsc-11781

8. 3639-12-1

9. Smr000058633

10. 70430r0x79

11. Convenil

12. 2-(diethylamino)ethyl 2-phenylbutanoate 2-hydroxypropane-1,2,3-tricarboxylate

13. Heliphenicol (tn)

14. Einecs 237-671-6

15. Opera_id_627

16. Schembl317018

17. Butethamate Citrate [mi]

18. Chembl1516619

19. Regid_for_cid_117176

20. Dtxsid40930276

21. Hms2233l21

22. Hms3369n04

23. Unii-70430r0x79

24. Butetamate Citrate [mart.]

25. Amy31895

26. Butetamate Citrate [who-dd]

27. Nsc11781

28. Mfcd00035572

29. Nsc 11781

30. Akos024319080

31. Beta-diethylaminoethyl-2-phenylbutyrate

32. As-74754

33. Db-042460

34. Butethamate Citrate Salt, Analytical Standard

35. Cs-0358831

36. Ft-0636977

37. D07502

38. D83895

39. J-007208

40. .beta.-(diethylamino)ethyl Ethylphenylacetate Citrate

41. Q27265823

42. Butyric Acid, 2-(diethylamino)ethyl Ester, Citrate (1:1)

43. Diethyl(2-(2-phenylbutyroyloxy)ethyl)ammonium Dihydrogen Citrate

44. 2-(diethylamino)ethyl 2-phenylbutanoate; 2-hydroxypropane-1,2,3-tricarboxylic Acid

45. 2-(diethylamino)ethyl2-phenylbutanoate2-hydroxypropane-1,2,3-tricarboxylate(1:x)

46. 2-hydroxypropane-1,2,3-tricarboxylic Acid--2-(diethylamino)ethyl 2-phenylbutanoate (1/1)

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

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

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

2.4 Create Date

2005-03-26

3 Chemical and Physical Properties

Molecular Formula	C₂₂H₃₃NO₉
Molecular Weight	455.5 g/mol
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	10
Rotatable Bond Count	14
Exact Mass	455.21553163 g/mol
Monoisotopic Mass	455.21553163 g/mol
Topological Polar Surface Area	162 Å²
Heavy Atom Count	32
Formal Charge	0
Complexity	473
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