2-Benzhydryl-3-quinuclidinone - CAS 32531-66-1

Catalog:	BB021328
Product Name:	2-Benzhydryl-3-quinuclidinone
CAS:	32531-66-1
Synonyms:	2-(diphenylmethyl)-1-azabicyclo[2.2.2]octan-3-one; 2-benzhydryl-1-azabicyclo[2.2.2]octan-3-one

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Computed Properties

IUPAC Name:	2-benzhydryl-1-azabicyclo[2.2.2]octan-3-one
Description:	2-Benzhydryl-3-quinuclidinone (CAS# 32531-66-1 ) is a useful research chemical.
Molecular Weight:	291.39
Molecular Formula:	C20H21NO
Canonical SMILES:	C1CN2CCC1C(=O)C2C(C3=CC=CC=C3)C4=CC=CC=C4
InChI:	InChI=1S/C20H21NO/c22-20-17-11-13-21(14-12-17)19(20)18(15-7-3-1-4-8-15)16-9-5-2-6-10-16/h1-10,17-19H,11-14H2
InChI Key:	PQSXXBSNZJLXMQ-UHFFFAOYSA-N
Boiling Point:	432.8 °C at 760 mmHg
Density:	1.17 g/cm³
LogP:	3.41970

Publication Number	Title	Priority Date
CN-108822101-A	A kind of method of Michael's addition synthesis benzhydryl-quinuclidine ketone	20180829
CN-108822101-B	Method for synthesizing benzhydrylquinuclidinone by Michael addition	20180829
WO-2019086434-A1	Process for the synthesis of 2-benzhydryl-3 quinuclidinone	20171030
EP-3704116-A1	Process for the synthesis of 2-benzhydryl-3 quinuclidinone	20171030
US-2020339561-A1	Process for the synthesis of 2-benzhydryl-3 quinuclidinone	20171030

PMID	Publication Date	Title	Journal
20670005	20100806	Asymmetric hydrogenation of bicyclic ketones catalyzed by BINAP/IPHAN-Ru(II) complex	Organic letters

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Related Functional Groups

Carbonyl Compounds

[5650-34-0]
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[87-88-7]
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[1427004-19-0]
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[1383427-98-2]
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[35153-16-3]
(Z)-10-Tetradecenyl Acetate
[55441-25-3]
1-(2-Cyanophenyl)urea

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GHS Hazard Statement:	H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
Precautionary Statement:	P264, P273, P280, P302+P352, P321, P332+P313, P362, P391, and P501
Signal Word:	Warning

Complexity:	369
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	291.162314293
Formal Charge:	0
Heavy Atom Count:	22
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	291.162314293
Rotatable Bond Count:	3
Topological Polar Surface Area:	20.3 Å²
Undefined Atom Stereocenter Count:	1
Undefined Bond Stereocenter Count:	0
XLogP3:	3.8