CAS 848133-35-7

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BUILDING BLOCK

3 Suppliers, 2 End Use APIs, 26 Related Intermediates

3 Suppliers
2 End Use APIs
26 Related Intermediates

Chemistry

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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

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 Formula	C₆H₁₂ClNO₂
Molecular Weight	165.62 g/mol
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	3
Exact Mass	165.0556563 g/mol
Monoisotopic Mass	165.0556563 g/mol
Topological Polar Surface Area	40.5 Å²
Heavy Atom Count	10
Formal Charge	0
Complexity	118
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2