Quinuclidin-3-yl Methanesulfonate - CAS 127424-06-0

Catalog:	BB076638
Product Name:	Quinuclidin-3-yl Methanesulfonate
CAS:	127424-06-0
Synonyms:	3-[(Methylsulfonyl)oxy]-1-azabicyclo[2.2.2]octane; 1-Azabicyclo[2.2.2]octan-3-ol, Methanesulfonate (ester); 1-Azabicyclo[2.2.2]octan-3-ol, 3-Methanesulfonate

Technical Data

IUPAC Name:	1-azabicyclo[2.2.2]octan-3-yl methanesulfonate
Description:	Quinuclidin-3-yl Methanesulfonate is an intermediate is an intermediate in the synthesis of azoloazabicycloalkanes as cholinergic agonists.
Molecular Weight:	205.27
Molecular Formula:	C8H15NO3S
Canonical SMILES:	CS(=O)(=O)OC1CN2CCC1CC2
InChI:	InChI=1S/C8H15NO3S/c1-13(10,11)12-8-6-9-4-2-7(8)3-5-9/h7-8H,2-6H2,1H3
InChI Key:	QVEMSVFKCNTWFF-UHFFFAOYSA-N
Appearance:	Yellow Oil
References:	Eur. Pat. Appl. (1991), EP 427390 A2 19910515..

Complexity:	274
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	205.07726451
Formal Charge:	0
Heavy Atom Count:	13
Hydrogen Bond Acceptor Count:	4
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	205.07726451
Rotatable Bond Count:	2
Topological Polar Surface Area:	55Å²
Undefined Atom Stereocenter Count:	1
Undefined Bond Stereocenter Count:	0
XLogP3:	0.3