CAS 21850-12-4

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BUILDING BLOCK

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2 End Use APIs
6 Related Intermediates

Chemistry

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Also known as: 21850-12-4, Octahydro-isoindole, Octahydroisoindole, Cis-octahydro-isoindole, 1h-isoindole, octahydro-, 2,3,3a,4,5,6,7,7a-octahydro-1h-isoindole

Molecular Formula

C₈H₁₅N

Molecular Weight

125.21 g/mol

InChI Key

ODSNARDHJFFSRH-UHFFFAOYSA-N

1 2D Structure

CAS 21850-12-4

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2,3,3a,4,5,6,7,7a-octahydro-1H-isoindole

2.1.2 InChI

InChI=1S/C8H15N/c1-2-4-8-6-9-5-7(8)3-1/h7-9H,1-6H2

2.1.3 InChI Key

ODSNARDHJFFSRH-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1CCC2CNCC2C1

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 21850-12-4

2. Octahydro-isoindole

3. Octahydroisoindole

4. Cis-octahydro-isoindole

5. 1h-isoindole, Octahydro-

6. 2,3,3a,4,5,6,7,7a-octahydro-1h-isoindole

7. Rel-(3ar,7as)-octahydro-1h-isoindole

8. Cis-octahydroisoindole Hcl

9. Perhydroisoindole

10. Cis-octahydro-isoindoline

11. Ec-000.1857

12. Schembl258635

13. Dtxsid60944456

14. Albb-004713

15. Bcp04297

16. Waa85012

17. Mfcd03265253

18. Stk329072

19. Akos005171215

20. Ab13837

21. Ac-1464

22. Cs-w018719

23. Sb33723

24. As-13484

25. Db-019093

26. Db-063695

27. Am20070530

28. Bb 0237482

29. Ft-0603836

30. Ft-0658742

31. W10079

32. 850o124

33. A815695

34. J-520092

35. Z1350579420

2.3 Create Date

2005-03-26

3 Chemical and Physical Properties

Molecular Formula	C₈H₁₅N
Molecular Weight	125.21 g/mol
XLogP3	1.7
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	0
Exact Mass	125.120449483 g/mol
Monoisotopic Mass	125.120449483 g/mol
Topological Polar Surface Area	12 Å²
Heavy Atom Count	9
Formal Charge	0
Complexity	88.7
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	2
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1