CAS 68282-49-5

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Chemistry

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Also known as: 68282-49-5, 2-butyl-5-formylimidazole, 2-butyl-1h-imidazole-5-carbaldehyde, 2-butyl-4-formylimidazole, 2-butyl-1h-imidazole-5-carboxaldehyde, 2-butyl-4-imidazolyl formaldehyde

Molecular Formula

C₈H₁₂N₂O

Molecular Weight

152.19 g/mol

InChI Key

PTHGVOCFAZSNNA-UHFFFAOYSA-N

FDA UNII

U12G73SQSX

1 2D Structure

CAS 68282-49-5

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-butyl-1H-imidazole-5-carbaldehyde

2.1.2 InChI

InChI=1S/C8H12N2O/c1-2-3-4-8-9-5-7(6-11)10-8/h5-6H,2-4H2,1H3,(H,9,10)

2.1.3 InChI Key

PTHGVOCFAZSNNA-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CCCCC1=NC=C(N1)C=O

2.2 Other Identifiers

2.2.1 UNII

U12G73SQSX

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 68282-49-5

2. 2-butyl-5-formylimidazole

3. 2-butyl-1h-imidazole-5-carbaldehyde

4. 2-butyl-4-formylimidazole

5. 2-butyl-1h-imidazole-5-carboxaldehyde

6. 2-butyl-4-imidazolyl Formaldehyde

7. 1h-imidazole-4-carboxaldehyde, 2-butyl-

8. 1h-imidazole-5-carboxaldehyde, 2-butyl-

9. 2-n-butyl-4-imidazolecarboxaldehyde

10. 2-n-butyl-5-imidazolecarboxaldehyde

11. U12g73sqsx

12. 2-butylimidazole-4-carboxaldehyde

13. Unii-u12g73sqsx

14. 1h-imidazole-5-carboxaldehyde,2-butyl-

15. 2-butylimidazol-5-aldehyde

16. 2-n-butyl-5-formylimidazole

17. Schembl633213

18. Dtxsid50218431

19. Bcp12028

20. Zinc2572502

21. Mfcd01075030

22. 2-butyl-3h-imidazole-4-carbaldehyde

23. Akos006223225

24. 2-butyl-3h-imidazole-4-carboxaldehyde

25. 2-n-butyl-1h-imidazole-4-carbaldehyde

26. Ab42979

27. Ac-8738

28. Ps-4369

29. Bp-10338

30. Db-015191

31. B4064

32. Cs-0206435

33. Ft-0611631

34. D86458

35. 2-butyl-1h-imidazole-4-carbaldehyde, Aldrichcpr

36. 282b495

37. A836077

38. At-419/43501262

39. J-508570

40. Q27290542

2.4 Create Date

2005-07-19

3 Chemical and Physical Properties

Molecular Formula	C₈H₁₂N₂O
Molecular Weight	152.19 g/mol
XLogP3	1.6
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	4
Exact Mass	152.094963011 g/mol
Monoisotopic Mass	152.094963011 g/mol
Topological Polar Surface Area	45.8 Å²
Heavy Atom Count	11
Formal Charge	0
Complexity	127
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