CAS 55314-16-4

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Also known as: 55314-16-4, 123367-26-0, (e)-3-(dimethylamino)-1-(pyridin-3-yl)prop-2-en-1-one, 3-dimethylamino-1-(3-pyridyl)-2-propen-1-one, 3-(dimethylamino)-1-(pyridin-3-yl)prop-2-en-1-one, (2e)-3-(dimethylamino)-1-(pyridin-3-yl)prop-2-en-1-one

Molecular Formula

C₁₀H₁₂N₂O

Molecular Weight

176.21 g/mol

InChI Key

MZLRFUCMBQWLNV-FNORWQNLSA-N

FDA UNII

MD6L0C82BN

1 2D Structure

CAS 55314-16-4

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(E)-3-(dimethylamino)-1-pyridin-3-ylprop-2-en-1-one

2.1.2 InChI

InChI=1S/C10H12N2O/c1-12(2)7-5-10(13)9-4-3-6-11-8-9/h3-8H,1-2H3/b7-5+

2.1.3 InChI Key

MZLRFUCMBQWLNV-FNORWQNLSA-N

2.1.4 Canonical SMILES

CN(C)C=CC(=O)C1=CN=CC=C1

2.1.5 Isomeric SMILES

CN(C)/C=C/C(=O)C1=CN=CC=C1

2.2 Other Identifiers

2.2.1 UNII

MD6L0C82BN

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 55314-16-4

2. 123367-26-0

3. (e)-3-(dimethylamino)-1-(pyridin-3-yl)prop-2-en-1-one

4. 3-dimethylamino-1-(3-pyridyl)-2-propen-1-one

5. 3-(dimethylamino)-1-(pyridin-3-yl)prop-2-en-1-one

6. (2e)-3-(dimethylamino)-1-(pyridin-3-yl)prop-2-en-1-one

7. (e)-3-(dimethylamino)-1-pyridin-3-ylprop-2-en-1-one

8. (2e)-3-(dimethylamino)-1-(3-pyridyl)prop-2-en-1-one

9. Mfcd00115180

10. 3-[3-(dimethylamino)acryloyl]pyridine

11. Md6l0c82bn

12. 2-(dimethylamino)vinyl 3-pyridyl Ketone

13. 3-dimethylamino-1-pyridin-3-yl-propenone

14. 2-propen-1-one, 3-(dimethylamino)-1-(3-pyridinyl)-, (e)-

15. (e)-3-dimethylamino-1-(pyridin-3-yl)prop-2-en-1-one

16. 2-propen-1-one, 3-(dimethylamino)-1-(3-pyridinyl)-, (2e)-

17. (2e)-3-(dimethylamino)-1-(pyridin-3-yl)prop-2-ene-1-one

18. 3-(dimethylamino)-1-(3-pyridinyl)-2-propene-1-one

19. 3-dimethylamino-1-(3-pyridyl)-2-propene-1-one

20. Unii-md6l0c82bn

21. Ec 611-255-8

22. Methyl N-methylamidomalonate

23. 3-(dimethylamino)-1-(3-pyridyl)prop-2-en-1-one

24. Zinc109849

25. Act10865

26. Albb-015490

27. Bcp26598

28. Cs-m1464

29. Yea36726

30. Ac7575

31. Bbl010460

32. Stk719874

33. Akos005070316

34. Ac-5293

35. Ps-11484

36. Aminovinyl Nicotinone [usp Impurity]

37. Am20061320

38. J3.562.572k

39. 4g-951

40. 314p164

41. A890786

42. Imatinib Mesylate Impurity A [ep Impurity]

43. Imatinib Related Compound A [usp Impurity]

44. J-501942

45. (e)-1-(3-pyridyl)-3-dimethylamino-2-propene-1-one

46. 2-propen-1-one, 3-(dimethylamino)-1-(3-pyridinyl)

47. 2-propen-1-one,3-(dimethylamino)-1-(3-pyridinyl)-

48. 3-(dimethylamino)-1-(3- Pyridinyl)-2-propen-1-one

49. 3-(dimethylamino)-1-(pyridin-3-yl) Prop-2-en-1-one

50. F2135-0440

51. (2e)-3-(dimethylamino)-1-(3-pyridinyl)-2-propen-1-one #

52. (2e)-3-(dimethylamino)-1-(3-pyridinyl)-2-propen-1-one, Aldrichcpr

53. 2-propen-1-one,3-(dimethylamino)-1-(3-pyridinyl)-, (e)-;2-propen-1-one,3-(dimethylamino)-1-(3-pyridinyl)-, (2e)-;(e)-3-(dimethylamino)-1-(pyridin-3-yl)prop-2-en-1-one;

2.4 Create Date

2005-03-27

3 Chemical and Physical Properties

Molecular Formula	C₁₀H₁₂N₂O
Molecular Weight	176.21 g/mol
XLogP3	0.8
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	3
Exact Mass	176.094963011 g/mol
Monoisotopic Mass	176.094963011 g/mol
Topological Polar Surface Area	33.2 Å²
Heavy Atom Count	13
Formal Charge	0
Complexity	199
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	1