CAS 151213-40-0

Chemistry, 4 End Use API, 6 Related Intermediates

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1 Intermediates

1 Intermediates

Also known as: 151213-40-0, (4as,7as)-octahydro-1h-pyrrolo[3,4-b]pyridine, (s,s)-2,8-diazabicyclo [4,3,0]nonane, (s,s)-2,8-diazabicyclo[4.3.0]nonane, 151213-42-2, (1s,6s)-2,8-diazabicyclo[4.3.0]nonane

Molecular Formula

C₇H₁₄N₂

Molecular Weight

126.20 g/mol

InChI Key

KSCPLKVBWDOSAI-NKWVEPMBSA-N

1 2D Structure

CAS 151213-40-0

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(4aS,7aS)-2,3,4,4a,5,6,7,7a-octahydro-1H-pyrrolo[3,4-b]pyridine

2.1.2 InChI

InChI=1S/C7H14N2/c1-2-6-4-8-5-7(6)9-3-1/h6-9H,1-5H2/t6-,7+/m0/s1

2.1.3 InChI Key

KSCPLKVBWDOSAI-NKWVEPMBSA-N

2.1.4 Canonical SMILES

C1CC2CNCC2NC1

2.1.5 Isomeric SMILES

C1C[C@H]2CNC[C@H]2NC1

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 151213-40-0

2. (4as,7as)-octahydro-1h-pyrrolo[3,4-b]pyridine

3. (s,s)-2,8-diazabicyclo [4,3,0]nonane

4. (s,s)-2,8-diazabicyclo[4.3.0]nonane

5. 151213-42-2

6. (1s,6s)-2,8-diazabicyclo[4.3.0]nonane

7. (4as,7as)-2,3,4,4a,5,6,7,7a-octahydro-1h-pyrrolo[3,4-b]pyridine

8. 1h-pyrrolo[3,4-b]pyridine, Octahydro-, (4as,7as)-

9. [s,s]-2,8-diazabicyclo[4,3,0]nonane

10. (4as,7as)-1h-octahydropyrrolo[3,4-b]pyridine

11. Mfcd08458306

12. Schembl606385

13. Chembl4519880

14. Amy30084

15. Bcp28309

16. Ac-313

17. Fd6047

18. Zinc38338210

19. Cis-2,8-diazabicyclo[4.3.0]nonane

20. Akos015854365

21. Cs-w013491

22. Ac-24293

23. As-13398

24. D4210

25. En300-84574

26. 213d400

27. A809136

28. (1s,6s)-2,8-diazabicyclo[4.3.0]nonane, 97%

29. J-520093

30. Octahydro-pyrrolo[3,4-b]pyridine;(s,s)-2,8-diazabicyclo [4,3,0]nonane

2.3 Create Date

2006-10-25

3 Chemical and Physical Properties

Molecular Formula	C₇H₁₄N₂
Molecular Weight	126.20 g/mol
XLogP3	0
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	0
Exact Mass	126.115698455 g/mol
Monoisotopic Mass	126.115698455 g/mol
Topological Polar Surface Area	24.1 Å²
Heavy Atom Count	9
Formal Charge	0
Complexity	103
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	1