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Chemistry

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Also known as: Pentoxyverine citrate, 23142-01-0, Loucarbate, Toclase, Pentoxiverine citrate, Carbetapentane (citrate)

Molecular Formula

C₂₆H₃₉NO₁₀

Molecular Weight

525.6 g/mol

InChI Key

AKJDEXBCRLOVTH-UHFFFAOYSA-N

FDA UNII

4SH0MFJ5HJ

1 2D Structure

Pentoxiverine citrate

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

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

2.1.2 InChI

InChI=1S/C20H31NO3.C6H8O7/c1-3-21(4-2)14-15-23-16-17-24-19(22)20(12-8-9-13-20)18-10-6-5-7-11-18;7-3(8)1-6(13,5(11)12)2-4(9)10/h5-7,10-11H,3-4,8-9,12-17H2,1-2H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)

2.1.3 InChI Key

AKJDEXBCRLOVTH-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CCN(CC)CCOCCOC(=O)C1(CCCC1)C2=CC=CC=C2.C(C(=O)O)C(CC(=O)O)(C(=O)O)O

2.2 Other Identifiers

2.2.1 UNII

4SH0MFJ5HJ

2.3 Synonyms

2.3.1 MeSH Synonyms

1. 2-(2-diethylaminoethoxy)ethyl 1-phenylcyclopentyl-1-carboxylate

2. Carbetapentane

3. Carbetapentane 1,5-napthalenedisulfonate (2:1)

4. Carbetapentane 2,6-napthalenedisulfonate (2:1)

5. Carbetapentane Tannate

6. Pentoxyverine

2.3.2 Depositor-Supplied Synonyms

1. Pentoxyverine Citrate

2. 23142-01-0

3. Loucarbate

4. Toclase

5. Pentoxiverine Citrate

6. Carbetapentane (citrate)

7. Carbetapentane Citrate Salt

8. 4sh0mfj5hj

9. Nsc-757833

10. Pentoxyverine Hydrogen Citrate

11. Ethanol, 2-(2-(diethylamino)ethoxy)-, 1-phenylcyclopentanecarboxylate (ester) Citrate

12. Toclase Citrate

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

14. Cyclopentanecarboxylic Acid, 1-phenyl-, 2-(2-(diethylamino)ethoxy)ethyl Ester, Citrate (1:1)

15. Carbetapentone Citrate

16. 2-[2-(diethylamino)ethoxy]ethyl 1-phenylcyclopentane-1-carboxylate Citrate

17. Carbetapentane Citrate [nf]

18. Sr-01000075435

19. Einecs 245-449-5

20. Unii-4sh0mfj5hj

21. Astomatop (tn)

22. 2-(2-(diethylamino)ethoxy)ethyl 1-phenylcyclopentanecarboxylate 2-hydroxypropane-1,2,3-tricarboxylate

23. Prestwick_748

24. Caretapentane Citrate

25. Mfcd00055697

26. Lopac-c-4662

27. Pentoxyverine Citrate,(s)

28. 2-(2(diethylamino)ethoxy)ethyl 1-phenyl-cyclopentanecarboxylate Citrate (1:1)

29. 2-(2-(diethylamino)ethoxy)ethyl 1-phenylcyclopentyl-1-carboxylate Dihydrogen Citrate

30. Mls000859895

31. Mls002207180

32. Schembl160096

33. Spectrum1501129

34. Pentoxyverine Citrate (jp17)

35. Chembl1256696

36. Chebi:31352

37. Hms501b18

38. Dtxsid10177717

39. Hms1569m15

40. Hms1921h13

41. Hms2092f03

42. Hms2096m15

43. Hms2233b06

44. Hms3260p08

45. Hms3266a18

46. Hms3370a07

47. Hms3411m11

48. Hms3675m11

49. Hms3713m15

50. Pharmakon1600-01501129

51. Carbetapentane Citrate [mi]

52. Pentoxyverine Citrate [jan]

53. Bcp13538

54. Ex-a4861

55. Hy-b1055

56. Tox21_500313

57. 2-(2-diethylaminoethoxy)ethyl 1-phenylcyclopentanecarboxylate Citrate

58. Ccg-39029

59. Nsc757833

60. Carbetapentane Citrate [vandf]

61. Pentoxyverine Citrate [mart.]

62. Akos015899622

63. Pentoxyverine Citrate [who-dd]

64. Cs-4577

65. Lp00313

66. Nsc 757833

67. 1-phenyl-cyclopentanecarboxylic Acid 2-[2-(diethylamino)ethoxy]ethyl Ester Citrate

68. Ncgc00016128-01

69. Ncgc00016128-02

70. Ncgc00016128-03

71. Ncgc00016128-04

72. Ncgc00016128-05

73. Ncgc00017090-01

74. Ncgc00093760-01

75. Ncgc00093760-02

76. Ncgc00093760-03

77. Ncgc00260998-01

78. Ac-19682

79. Ac-36723

80. As-35372

81. Bp166189

82. Diethyl(2-(2-((1-phenylcyclopentyl)formyloxy)ethoxy)ethyl)ammoniumdihydrogen 2-hydroxypropane-1,2,3-tricarboxylate

83. Cas-23142-01-0

84. Db-046085

85. Eu-0100313

86. Ft-0630493

87. C 4662

88. D01260

89. 077p236

90. A839013

91. Pentoxyverine Hydrogen Citrate [ep Monograph]

92. Sr-01000075435-1

93. Sr-01000075435-3

94. Sr-01000075435-5

95. Sr-01000075435-7

96. Sr-01000075435-8

97. W-107426

98. Q27260431

99. Sr-01000075435-11

100. 2-(2-diethylaminoethoxy)ethyl 1-phenylcyclopentane Carboxylate Citrate

101. 1-phenylcyclopentanecarboxylic Acid 2-(2-diethylaminoethoxy)ethyl Ester Citrate

102. 2-[2-(diethylamino)ethoxy]ethyl 1-phenylcyclopentane-1-carboxylate; 2-oxidanylpropane-1,2,3-tricarboxylic Acid

103. 2-hydroxypropane-1,2,3-tricarboxylic Acid; 1-phenyl-1-cyclopentanecarboxylic Acid 2-[2-(diethylamino)ethoxy]ethyl Ester

2.4 Create Date

2005-06-24

3 Chemical and Physical Properties

Molecular Formula	C₂₆H₃₉NO₁₀
Molecular Weight	525.6 g/mol
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	11
Rotatable Bond Count	16
Exact Mass	525.25739644 g/mol
Monoisotopic Mass	525.25739644 g/mol
Topological Polar Surface Area	171 Å²
Heavy Atom Count	37
Formal Charge	0
Complexity	583
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2

4 Pharmacology and Biochemistry

4.1 MeSH Pharmacological Classification

Antitussive Agents

Agents that suppress cough. They act centrally on the medullary cough center. EXPECTORANTS, also used in the treatment of cough, act locally. (See all compounds classified as Antitussive Agents.)

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