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CAS 3173-53-3

CAS 3173-53-3

Chemistry, 3 End Use API, 26 Related Intermediates

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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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CAS Number

3173-53-3

Intermediate Name

Cyclohexyl isocyanate

About the Company

DKSH, founded with the goal of improving people's lives, assists businesses with market expansion and bus...

DKSH, founded with the goal of improving people's lives, assists businesses with market expansion and business growth in both existing and emerging markets. It has been fostering growth for businesses in Asia and beyond for over 155 years. DKSH operates in 36 markets, is listed on the SIX Swiss Exchange, employs 33,100 specialists, and generated net sales of CHF 11.1 billion in 2021. It is the leading global distributor of innovative pharma ingredients for pharmaceutical synthesis and formulation. It offers a range of products, ranging from animal care products to packaging materials, intermediates to nutraceuticals, and APIs to excipients.