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Also known as: Isocyanatocyclohexane, 3173-53-3, Cyclohexane, isocyanato-, Cyclohexylisocyanate, Isocyanato-cyclohexane, Isocyanic acid, cyclohexyl ester

Molecular Formula

C₇H₁₁NO

Molecular Weight

125.17 g/mol

InChI Key

KQWGXHWJMSMDJJ-UHFFFAOYSA-N

FDA UNII

T699595BLW

1 2D Structure

CAS 3173-53-3

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

isocyanatocyclohexane

2.1.2 InChI

InChI=1S/C7H11NO/c9-6-8-7-4-2-1-3-5-7/h7H,1-5H2

2.1.3 InChI Key

KQWGXHWJMSMDJJ-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1CCC(CC1)N=C=O

2.2 Other Identifiers

2.2.1 UNII

T699595BLW

2.3 Synonyms

2.3.1 MeSH Synonyms

1. Cyclohexylisocyanate

2.3.2 Depositor-Supplied Synonyms

1. Isocyanatocyclohexane

2. 3173-53-3

3. Cyclohexane, Isocyanato-

4. Cyclohexylisocyanate

5. Isocyanato-cyclohexane

6. Isocyanic Acid, Cyclohexyl Ester

7. Nsc 87419

8. Chebi:136604

9. T699595blw

10. Nsc-87419

11. Chi

12. Einecs 221-639-3

13. Un2488

14. Unii-t699595blw

15. Ai3-28283

16. Isocyanic Acid Cyclohexyl Ester

17. Hsdb 8037

18. Cyclohexyl-isocyanate

19. Socyanato-cyclohexane

20. Isocyanato Cyclohexane

21. 1-isocyanato Cyclohexane

22. Dsstox_cid_5464

23. Epitope Id:120375

24. Ec 221-639-3

25. Schembl8620

26. Cyclohexyl Isocyanate, 98%

27. Dsstox_rid_77796

28. Dsstox_gsid_25464

29. Chembl26886

30. Cyclohexyl Isocyanate; >99%

31. Dtxsid8025464

32. Cyclohexyl Ester Of Isocyanic Acid

33. Amy37189

34. Nsc87419

35. Zinc1562082

36. Tox21_200234

37. Mfcd00003840

38. Stl146740

39. Akos000119299

40. Ab00329

41. Un 2488

42. Ncgc00090947-01

43. Ncgc00090947-02

44. Ncgc00090947-03

45. Ncgc00257788-01

46. Ls-13297

47. Cas-3173-53-3

48. Cyclohexyl Isocyanate [un2488] [poison]

49. Ft-0624229

50. I0122

51. E78839

52. A820971

53. Q1147530

54. F2190-0543

55. Isocyanatocyclohexane Isocyanic Acid Cyclohexyl Ester Chi

2.4 Create Date

2005-03-26

3 Chemical and Physical Properties

Molecular Formula	C₇H₁₁NO
Molecular Weight	125.17 g/mol
XLogP3	2.8
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	1
Exact Mass	125.084063974 g/mol
Monoisotopic Mass	125.084063974 g/mol
Topological Polar Surface Area	29.4 Å²
Heavy Atom Count	9
Formal Charge	0
Complexity	121
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 Pharmacology and Biochemistry

4.1 Mechanism of Action

... Preincubation of BCNU, CCNU, and methyl-CCNU with calmodulin produced a concentration-dependent inhibition of in vitro calmodulin activity expressed as stimulation of cyclic nucleotide phosphodiesterase. Cyclohexylisocyanate produced a similar inhibition. ...

PMID:2982510 Harrison SD Jr et al; Cancer Chemother Pharmacol 14 (2): 146-9 (1985)

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