CAS 42437-96-7

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1 End Use APIs
22 Related Intermediates

Chemistry

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Also known as: 42437-96-7, (r)-(-)-3-quinuclidinol hydrochloride, (r)-quinuclidin-3-ol hydrochloride, (3r)-1-azabicyclo[2.2.2]octan-3-ol;hydrochloride, Schembl731086, 3-quinu-clidinol hydrochloride

Molecular Formula

C₇H₁₄ClNO

Molecular Weight

163.64 g/mol

InChI Key

OYEJRVVBERZWPD-FJXQXJEOSA-N

1 2D Structure

CAS 42437-96-7

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(3R)-1-azabicyclo[2.2.2]octan-3-ol;hydrochloride

2.1.2 InChI

InChI=1S/C7H13NO.ClH/c9-7-5-8-3-1-6(7)2-4-8;/h6-7,9H,1-5H2;1H/t7-;/m0./s1

2.1.3 InChI Key

OYEJRVVBERZWPD-FJXQXJEOSA-N

2.1.4 Canonical SMILES

C1CN2CCC1C(C2)O.Cl

2.1.5 Isomeric SMILES

C1CN2CCC1[C@H](C2)O.Cl

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 42437-96-7

2. (r)-(-)-3-quinuclidinol Hydrochloride

3. (r)-quinuclidin-3-ol Hydrochloride

4. (3r)-1-azabicyclo[2.2.2]octan-3-ol;hydrochloride

5. Schembl731086

6. 3-quinu-clidinol Hydrochloride

7. Dtxsid00584193

8. (r)-quinuclidin-3-ol Hcl

9. Amy40173

10. (3r)-3-quinuclidinol Hydrochloride

11. Mfcd00270837

12. (r)-quinuclidin-3-ol (hydrochloride)

13. Akos016004500

14. Ac-24334

15. Cs-0013355

16. (r)-(-)-3-quinuclidinol Hydrochloride, 97%

17. O10184

18. Q-101003

19. (3r)-1-azabicyclo[2.2.2]octan-3-ol--hydrogen Chloride (1/1)

2.3 Create Date

2007-07-16

3 Chemical and Physical Properties

Molecular Formula	C₇H₁₄ClNO
Molecular Weight	163.64 g/mol
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	0
Exact Mass	163.0763918 g/mol
Monoisotopic Mass	163.0763918 g/mol
Topological Polar Surface Area	23.5 Å²
Heavy Atom Count	10
Formal Charge	0
Complexity	108
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	2