CAS 161829-92-1

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2 End Use APIs
6 Related Intermediates

Chemistry

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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

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 Formula	C₈H₁₆ClN
Molecular Weight	161.67 g/mol
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	0
Exact Mass	161.0971272 g/mol
Monoisotopic Mass	161.0971272 g/mol
Topological Polar Surface Area	12 Å²
Heavy Atom Count	10
Formal Charge	0
Complexity	88.7
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2