219861-08-2, Cipralex, Lexapro, (s)-citalopram oxalate, Escitalopram (oxalate), Citalopram oxalate

Overview of CAS 219861-08-2

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    View chemical information of Escitalopram Ox...

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Also known as: 219861-08-2, Cipralex, Lexapro, (s)-citalopram oxalate, Escitalopram (oxalate), Citalopram oxalate
Molecular Formula
C22H23FN2O5
Molecular Weight
414.433  g/mol
InChI Key
KTGRHKOEFSJQNS-BDQAORGHSA-N
FDA UNII
5U85DBW7LO

1 2D Structure

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
(1S)-1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile;oxalic acid
2.1.2 InChI
InChI=1S/C20H21FN2O.C2H2O4/c1-23(2)11-3-10-20(17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-24-20;3-1(4)2(5)6/h4-9,12H,3,10-11,14H2,1-2H3;(H,3,4)(H,5,6)/t20-;/m0./s1
2.1.3 InChI Key
KTGRHKOEFSJQNS-BDQAORGHSA-N
2.1.4 Canonical SMILES
CN(C)CCCC1(C2=C(CO1)C=C(C=C2)C#N)C3=CC=C(C=C3)F.C(=O)(C(=O)O)O
2.1.5 Isomeric SMILES
CN(C)CCC[C@@]1(C2=C(CO1)C=C(C=C2)C#N)C3=CC=C(C=C3)F.C(=O)(C(=O)O)O
2.2 Other Identifiers
2.2.1 UNII
5U85DBW7LO
2.3 Synonyms
2.3.1 MeSH Synonyms

1. Celexa

2. Citalopram

3. Citalopram Hydrobromide

4. Cytalopram

5. Escitalopram

6. Lexapro

7. Lu-10-171

8. Lu10171

9. Seropram

2.3.2 Depositor-Supplied Synonyms

1. 219861-08-2

2. Cipralex

3. Lexapro

4. (s)-citalopram Oxalate

5. Escitalopram (oxalate)

6. Citalopram Oxalate

7. (s)-(+)citalopram Oxalate

8. Unii-5u85dbw7lo

9. 5u85dbw7lo

10. Esertia

11. (s)-(+)-citalopram Oxalate

12. (s)-1-(3-(dimethylamino)propyl)-1-(4-fluorophenyl)-1,3-dihydroisobenzofuran-5-carbonitrile Oxalate

13. Ncgc00095903-01

14. Lu 26-054-0

15. Dsstox_cid_26003

16. Dsstox_rid_81282

17. Dsstox_gsid_46003

18. C22h23fn2o5

19. S-(+)-1-(3-(dimethylamino)propyl)-1-(p-fluorophenyl)-5-phthalancarbonitrile Oxalate

20. 5-isobenzofurancarbonitrile, 1-(3-(dimethylamino)propyl)-1-(4-fluorophenyl)-1,3-dihydro-, (1s)-, Ethanedioate (1:1)

21. S-(+)-5-isobenzofurancarbonitrile, 1-(3-(dimethylamino)propyl)-1-(4-fluorophenyl)-1,3-dihydro-, Oxalate

22. Cas-219861-08-2

23. Lu-26-054-0

24. Gaudium

25. Entact

26. Escitalopram-oxalate

27. (1s)-1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3h-2-benzofuran-5-carbonitrile;oxalic Acid

28. (1s)-1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3h-isobenzofuran-5-carbonitrile; Oxalic Acid

29. (s)-1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-1,3-dihydroisobenzofuran-5-carbonitrile Oxalate

30. Lexapro (tn)

31. Ac1l3tgz

32. Escitalopram Oxalate [usan]

33. Schembl35123

34. Cc-372

35. Mls001401408

36. Spectrum1505216

37. (+)-(s)-citalopram Oxalate

38. Mld-55

39. Chembl1200322

40. Dtxsid1046003

41. Aob4715

42. Escitalopram Oxalate (jan/usan)

43. Escitalopram Oxalate [usan:usp]

44. Ktgrhkoefsjqns-bdqaorghsa-n

45. Hms2051d11

46. Hms2231m16

47. Hms3370i17

48. Hms3393d11

49. Hms3713d16

50. Pharmakon1600-01505216

51. Bcp05686

52. Tox21_111535

53. Bg0433

54. Ccg-39559

55. Hy-14258a

56. Nsc758934

57. Akos016340275

58. Tox21_111535_1

59. Ac-6770

60. An-9671

61. Cs-2054

62. Ks-1263

63. Nc00194

64. Nsc-758934

65. Sb17454

66. Ncgc00178555-02

67. Ak138215

68. An-13009

69. Cpd000469191

70. Sam001246668

71. Smr000469191

72. Ab0012102

73. Ax8019428

74. Ls-183519

75. Lu-260540

76. Tl8001823

77. E0958

78. Ft-0650410

79. St24046691

80. D02567

81. Escitalopram Oxalate, >=98% (hplc), Powder

82. J90016

83. Escitalopram Pound Escitalopram Oxalate Pound(c)

84. 861e082

85. Sr-01000763053

86. Sr-01000763053-3

87. Unii-b5rdx2419x Component Ktgrhkoefsjqns-bdqaorghsa-n

88. Escitalopram Oxalate, Europepharmacopoeia (ep) Reference Standard

89. Escitalopram Oxalate, United States Pharmacopeia (usp) Reference Standard

90. Escitalopram For System Suitability, Europepharmacopoeia (ep) Reference Standard

91. Escitalopram Oxalate, Pharmaceutical Secondary Standard; Certified Reference Material

92. (+)-(s)-1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-1,3-dihydro-5-isobenzofurancarbonitrile Oxalate

93. (1s)-1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-1,3-dihydro-5-isobenzofurancarbonitrile Ethanedioate

94. (1s)-1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3h-2-benzofuran-5-carbonitrile; Oxalic Acid

95. 5-isobenzofurancarbonitrile,1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-1,3-dihydro-, (1s)-,ethanedioate (1:1)

96. S-(+)-1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-1,3-dihydro-5-isobenzofurancarbonitrile Oxalate

2.4 Create Date
2005-08-08
3 Chemical and Physical Properties
Molecular Weight 414.433 g/mol
Molecular Formula C22H23FN2O5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count6
Exact Mass414.159 g/mol
Monoisotopic Mass414.159 g/mol
Topological Polar Surface Area111 A^2
Heavy Atom Count30
Formal Charge0
Complexity537
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count2
4 Pharmacology and Biochemistry
4.1 Pharmacology

Escitalopram Oxalate is the oxalate salt of escitalopram, a pure S-enantiomer of the racemic bicyclic phthalane derivative citalopram, with antidepressant activity. As a selective serotonin reuptake inhibitor (SSRI), escitalopram blocks the reuptake of serotonin by neurons in the central nervous system (CNS), thereby potentiating CNS serotonergic activity.


4.2 MeSH Pharmacological Classification

Serotonin Uptake Inhibitors

Compounds that specifically inhibit the reuptake of serotonin in the brain. (See all compounds classified as Serotonin Uptake Inhibitors.)


Antidepressive Agents, Second-Generation

A structurally and mechanistically diverse group of drugs that are not tricyclics or monoamine oxidase inhibitors. The most clinically important appear to act selectively on serotonergic systems, especially by inhibiting serotonin reuptake. (See all compounds classified as Antidepressive Agents, Second-Generation.)


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