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Also known as: 848133-35-7, (e)-4-(dimethylamino)but-2-enoic acid hydrochloride, 98548-81-3, 4-(dimethylamino)but-2-enoic acid hydrochloride, (2e)-4-(dimethylamino)but-2-enoic acid hydrochloride, 1130155-48-4
Molecular Formula
C6H12ClNO2
Molecular Weight
165.62  g/mol
InChI Key
UUHNQHFOIVLAQX-BJILWQEISA-N
FDA UNII
ZRA8B68TND

CAS 848133-35-7
1 2D Structure

CAS 848133-35-7

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
(E)-4-(dimethylamino)but-2-enoic acid;hydrochloride
2.1.2 InChI
InChI=1S/C6H11NO2.ClH/c1-7(2)5-3-4-6(8)9;/h3-4H,5H2,1-2H3,(H,8,9);1H/b4-3+;
2.1.3 InChI Key
UUHNQHFOIVLAQX-BJILWQEISA-N
2.1.4 Canonical SMILES
CN(C)CC=CC(=O)O.Cl
2.1.5 Isomeric SMILES
CN(C)C/C=C/C(=O)O.Cl
2.2 Other Identifiers
2.2.1 UNII
ZRA8B68TND
2.3 Synonyms
2.3.1 Depositor-Supplied Synonyms

1. 848133-35-7

2. (e)-4-(dimethylamino)but-2-enoic Acid Hydrochloride

3. 98548-81-3

4. 4-(dimethylamino)but-2-enoic Acid Hydrochloride

5. (2e)-4-(dimethylamino)but-2-enoic Acid Hydrochloride

6. 1130155-48-4

7. 4-(dimethylamino)-2-butenoic Acid Hydrochloride

8. (e)-4-(dimethylamino)but-2-enoic Acid Xhydrochloride

9. 2-butenoic Acid, 4-(dimethylamino)-, Hydrochloride, (2e)-

10. Trans 4-dimethylaminocrotonic Acid Hydrochloride

11. Zra8b68tnd

12. (e)-4-(dimethylamino)-2-butenoic Acid Hydrochloride

13. (e)-4-(dimethylamino)but-2-enoic Acid;hydrochloride

14. Trans-4-dimethylaminocrotonic Acid, Hcl

15. (2e)-4-(dimethylamino)-2-butenoic Acid Hydrochloride

16. Trans-4-dimethylaminocrotonic Acid Hcl

17. 2-butenoic Acid, 4-(dimethylamino)-, Hydrochloride (1:1), (2e)-

18. Mfcd03695466

19. (e)-4-(dimethylamino)but-2-enoic Acid Hcl

20. Unii-zra8b68tnd

21. Trans-4-(dimethylamino)-2-butenoic Acid Hydrochloride

22. 4-dimethylaminocrotonicacidhcl

23. Schembl665365

24. Dtxsid101347107

25. Bcp05598

26. Ac-358

27. Akos015846406

28. Ss-4328

29. 4-dimethylaminocrotonic Acid Hydrochloride

30. As-75535

31. Trans-4-(dimethylamino)crotonic Acid Hcl

32. Db-007927

33. Am20120398

34. Cs-0132058

35. D5625

36. (2e)-4-(dimethylamino)but-2-enoic Acid Hcl

37. En300-74132

38. 4-dimethylamino-but-2-enoic Acid Hydrochloride

39. 133d357

40. A840937

41. A904857

42. A1-03193

43. J-501974

44. (e)-4-(dimethylamino) But-2-enoic Acid Hydrochloride

45. 4-(dimethylamino)-2-butenoic Acid Hydrochloride, 97%

46. (2e)-4-(dimethylamino)but-2-enoic Acid Hydrogenchloride

47. (e)-4-(dimethylamino)but-2-enoic Acid Hydrochloric Acid

48. (e)-4-(dimethylamino)-2-butenoic Acid Hydrochloride Salt

49. (e)-4-(dimethylamino)but-2-enoic Acid Hydrochloride Salt

2.4 Create Date
2010-05-14
3 Chemical and Physical Properties
Molecular Weight 165.62 g/mol
Molecular Formula C6H12ClNO2
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count3
Exact Mass165.0556563 g/mol
Monoisotopic Mass165.0556563 g/mol
Topological Polar Surface Area40.5 Ų
Heavy Atom Count10
Formal Charge0
Complexity118
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count2

BUILDING BLOCK

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