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Also known as: 161829-92-1, Cis-octahydroisoindole hydrochloride, Cis-hexahydroisoindoline hydrogen chloride, Cis-hexahydroisoindole, hcl, (3ar,7as)-octahydro-1h-isoindole hydrochloride, 1h-isoindole, octahydro-, hydrochloride, (3ar,7as)-rel-
Molecular Formula
C8H16ClN
Molecular Weight
161.67  g/mol
InChI Key
CLQIZUYXKFTUEB-KVZVIFLMSA-N

CAS 161829-92-1
1 2D Structure

CAS 161829-92-1

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
(3aR,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindole;hydrochloride
2.1.2 InChI
InChI=1S/C8H15N.ClH/c1-2-4-8-6-9-5-7(8)3-1;/h7-9H,1-6H2;1H/t7-,8+;
2.1.3 InChI Key
CLQIZUYXKFTUEB-KVZVIFLMSA-N
2.1.4 Canonical SMILES
C1CCC2CNCC2C1.Cl
2.1.5 Isomeric SMILES
C1CC[C@H]2CNC[C@H]2C1.Cl
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. 161829-92-1

2. Cis-octahydroisoindole Hydrochloride

3. Cis-hexahydroisoindoline Hydrogen Chloride

4. Cis-hexahydroisoindole, Hcl

5. (3ar,7as)-octahydro-1h-isoindole Hydrochloride

6. 1h-isoindole, Octahydro-, Hydrochloride, (3ar,7as)-rel-

7. (3ar,7as)-2,3,3a,4,5,6,7,7a-octahydro-1h-isoindole;hydrochloride

8. Cis-octahydroisoindole Hcl

9. 2097437-01-7

10. Mfcd09026400

11. Schembl21460172

12. Dtxsid40670009

13. Ac7755

14. Akos015915066

15. (3ar,7as)-octahydro-1h-isoindole Hcl

16. Ac-24415

17. Ds-15518

18. Cs-0145443

19. (3ar,7as)-octahydro-1h-isoindolehydrochloride

20. 470o991

21. A883054

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

23. Z1198182421

24. (3ar,7as)-octahydro-1h-isoindole--hydrogen Chloride (1/1)

25. (3ar,7as)-2,3,3a,4,5,6,7,7a-octahydro-1h-isoindole Hydrochloride

2.3 Create Date
2010-05-14
3 Chemical and Physical Properties
Molecular Weight 161.67 g/mol
Molecular Formula C8H16ClN
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count1
Rotatable Bond Count0
Exact Mass161.0971272 g/mol
Monoisotopic Mass161.0971272 g/mol
Topological Polar Surface Area12 Ų
Heavy Atom Count10
Formal Charge0
Complexity88.7
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count2

BUILDING BLOCK

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