1,2-Diazabicyclo[2.2.2]octan-3-one - CAS 1632-26-4

Catalog:	BB062774
Product Name:	1,2-Diazabicyclo[2.2.2]octan-3-one
CAS:	1632-26-4
Synonyms:	1,2-diazabicyclo[2.2.2]octan-3-one; 1,2-DIAZABICYCLO(2.2.2)OCTAN-3-ONE; 2-Azaquinuclidone-3; 3-oxo-2-azaquinuclidine

Technical Data

IUPAC Name:	1,2-diazabicyclo[2.2.2]octan-3-one
Description:	1,2-Diazabicyclo[2.2.2]octan-3-one is an intermediate used in the synthesis of Bicyclo Risperidone (B382800), which is an impurity of Risperidone (R525000); a combined serotonin (5-HT2) and dopamine (D2) receptor antagonist.
Molecular Weight:	126.16
Molecular Formula:	C6H10N2O
Canonical SMILES:	C1CN2CCC1C(=O)N2
InChI:	InChI=1S/C6H10N2O/c9-6-5-1-3-8(7-6)4-2-5/h5H,1-4H2,(H,7,9)
InChI Key:	NDZACTZHUWMHTA-UHFFFAOYSA-N
Solubility:	Dichloromethane; Chloroform
Appearance:	Brown Solid
Storage:	-20°C Freezer
References:	Jannssen, P.A.J., et al. J. Pharmacol. Exp. Ther., 244, 685 (1988); Gelders, Y.G., et al. Pharmacopsychiatry, 23, 206 (1990); Green, B. Curr. Med. Res. Opin., 16, 57 (2000).

Complexity:	138
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	126.079312947
Formal Charge:	0
Heavy Atom Count:	9
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	126.079312947
Rotatable Bond Count:	0
Topological Polar Surface Area:	32.3Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	0