CAS 3687-18-1

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Chemistry

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Also known as: Homotaurine, 3-amino-1-propanesulfonic acid, 3687-18-1, 3-aminopropane-1-sulfonic acid, 3-aminopropanesulphonic acid, Alzhemed

Molecular Formula

C₃H₉NO₃S

Molecular Weight

139.18 g/mol

InChI Key

SNKZJIOFVMKAOJ-UHFFFAOYSA-N

FDA UNII

5K8EAX0G53

1 2D Structure

CAS 3687-18-1

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

3-aminopropane-1-sulfonic acid

2.1.2 InChI

InChI=1S/C3H9NO3S/c4-2-1-3-8(5,6)7/h1-4H2,(H,5,6,7)

2.1.3 InChI Key

SNKZJIOFVMKAOJ-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C(CN)CS(=O)(=O)O

2.2 Other Identifiers

2.2.1 UNII

5K8EAX0G53

2.3 Synonyms

2.3.1 MeSH Synonyms

1. 3-amino-1-propanesulfonic Acid

2. 3-aminopropanesulfonic Acid

3. 3-aminopropylsulfonic Acid

4. 3-aps

5. Homotaurine

2.3.2 Depositor-Supplied Synonyms

1. Homotaurine

2. 3-amino-1-propanesulfonic Acid

3. 3687-18-1

4. 3-aminopropane-1-sulfonic Acid

5. 3-aminopropanesulphonic Acid

6. Alzhemed

7. 3aps

8. 1-propanesulfonic Acid, 3-amino-

9. 3-aminopropane Sulfonic Acid

10. 3-aminopropanesulfonic Acid

11. Cerebril

12. Nc-758

13. Tramiprosate [usan]

14. 3-aminopropanesulfonate

15. Nsc-77071

16. Acamprosate Related Compound A

17. 5k8eax0g53

18. Chebi:1457

19. Chembl149082

20. Nsc77071

21. Mfcd00008225

22. Tramiprosate (usan)

23. 3-aminopropane-1-sulfonic Acid (homotaurine)

24. C3h9no3s

25. 3-aminopropane-1-sulphonic Acid

26. 3-aminopropylsulfonic Acid

27. 3-aps

28. Nsc 77071

29. Einecs 222-977-4

30. 3-aminopropiosulfonic Acid

31. Tramiprosate [usan:inn]

32. Unii-5k8eax0g53

33. Ai3-52544

34. Nc-531

35. Aminopropanesulfonic-3

36. Acamprosate Impurity A

37. Spectrum_001340

38. Spectrum2_001409

39. Spectrum3_000924

40. Spectrum4_001023

41. Spectrum5_001319

42. Tramiprosate [mi]

43. Tramiprosate [inn]

44. Ec 222-977-4

45. Lopac0_000066

46. Schembl26759

47. 3-ammoniopropane-1-sulfonate

48. Kbiogr_001545

49. Kbioss_001820

50. Mls000028639

51. 3-aminopropane-1-sulfonicacid

52. Divk1c_000348

53. Spectrum1501125

54. Tramiprosate [who-dd]

55. Spbio_001458

56. 3-amino-1-propanesulphonic Acid

57. 3-amino-1-propane Sulfonic Acid

58. Hms501b10

59. Kbio1_000348

60. Kbio2_001820

61. Kbio2_004388

62. Kbio2_006956

63. Kbio3_001928

64. 3-amino-propane-1-sulfonic Acid

65. Dtxsid80190352

66. Ninds_000348

67. Hms1921h05

68. Hms2235l19

69. Hms3372l06

70. Amy23443

71. Zinc1529636

72. Bdbm50281573

73. Ccg-39012

74. Cpd-11725

75. S5131

76. Zinc01529636

77. Akos006221419

78. 3-amino-1-propanesulfonic Acid, 97%

79. Cs-5741

80. Db06527

81. Gs-3103

82. Idi1_000348

83. Ncgc00094904-01

84. Ncgc00094904-02

85. Hy-14602

86. Smr000059181

87. Sy006704

88. 3-aminopropane Sulfonic Acid [inci]

89. Db-049023

90. B7446

91. Ft-0614911

92. Acamprosate Related Compound A [usp-rs]

93. C03349

94. D06202

95. Ab00052207_13

96. 687h181

97. A823416

98. Acamprosate Calcium Impurity A [ep Impurity]

99. Q-200354

100. Q5891790

101. Acamprosate Impurity A, European Pharmacopoeia (ep) Reference Standard

102. Acamprosate Related Compound A, United States Pharmacopeia (usp) Reference Standard

103. A20

2.4 Create Date

2005-03-25

3 Chemical and Physical Properties

Molecular Formula	C₃H₉NO₃S
Molecular Weight	139.18 g/mol
XLogP3	-3.8
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	3
Exact Mass	139.03031432 g/mol
Monoisotopic Mass	139.03031432 g/mol
Topological Polar Surface Area	88.8 Å²
Heavy Atom Count	8
Formal Charge	0
Complexity	133
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	1

4 Drug and Medication Information

4.1 Drug Indication

Investigated for use/treatment in strokes and alzheimer's disease.

5 Pharmacology and Biochemistry

5.1 MeSH Pharmacological Classification

Anticonvulsants

Drugs used to prevent SEIZURES or reduce their severity. (See all compounds classified as Anticonvulsants.)

GABA Agonists

Endogenous compounds and drugs that bind to and activate GAMMA-AMINOBUTYRIC ACID receptors (RECEPTORS, GABA). (See all compounds classified as GABA Agonists.)

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