CAS 120570-05-0

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Also known as: 120570-05-0, (3s)-1-azabicyclo[2.2.2]octan-3-amine, (s)-1-aza-bicyclo[2.2.2]oct-3-ylamine, 1-azabicyclo[2.2.2]octan-3-amine, (s)-, (s)-3-aminoquinuclidine, (s)-3-amino-1-azabicyclo[2.2.2]octane

Molecular Formula

C₇H₁₄N₂

Molecular Weight

126.20 g/mol

InChI Key

REUAXQZIRFXQML-SSDOTTSWSA-N

1 2D Structure

CAS 120570-05-0

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(3S)-1-azabicyclo[2.2.2]octan-3-amine

2.1.2 InChI

InChI=1S/C7H14N2/c8-7-5-9-3-1-6(7)2-4-9/h6-7H,1-5,8H2/t7-/m1/s1

2.1.3 InChI Key

REUAXQZIRFXQML-SSDOTTSWSA-N

2.1.4 Canonical SMILES

C1CN2CCC1C(C2)N

2.1.5 Isomeric SMILES

C1CN2CCC1[C@@H](C2)N

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 120570-05-0

2. (3s)-1-azabicyclo[2.2.2]octan-3-amine

3. (s)-1-aza-bicyclo[2.2.2]oct-3-ylamine

4. 1-azabicyclo[2.2.2]octan-3-amine, (s)-

5. (s)-3-aminoquinuclidine

6. (s)-3-amino-1-azabicyclo[2.2.2]octane

7. (s)-3-aminoquinuclidine Hydrochloride

8. 1,2-diphenyl Hydrazine

9. (3s)-quinuclidine-3-amine

10. Schembl47241

11. (s)-(-)-3-aminoquinuclidine

12. Schembl17203543

13. Albb-035144

14. Bcp08732

15. Cs-b0281

16. Mfcd08669631

17. Zinc19202661

18. Akos006237379

19. Akos017344552

20. As-39361

21. (s)-1-azabicyclo[2.2.2]oct-3-ylamine

22. (s)-(-)-1-azabicyclo[2.2.2]octan-3-amine

23. (s)-(1-aza-bicyclo[2.2.2]oct-3-yl)amine

2.3 Create Date

2005-07-08

3 Chemical and Physical Properties

Molecular Formula	C₇H₁₄N₂
Molecular Weight	126.20 g/mol
XLogP3	-0.1
Hydrogen Bond Donor Count	1
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	29.3 Å²
Heavy Atom Count	9
Formal Charge	0
Complexity	106
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1