Quinuclidine - CAS 100-76-5

Catalog:	BB000335
Product Name:	Quinuclidine
CAS:	100-76-5
Synonyms:	1-azabicyclo[2.2.2]octane

Technical Data

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Computed Properties

IUPAC Name:	1-azabicyclo[2.2.2]octane
Description:	Quinuclidine (CAS# 100-76-5) is a useful research chemical.
Molecular Weight:	111.18
Molecular Formula:	C7H13N
Canonical SMILES:	C1CN2CCC1CC2
InChI:	InChI=1S/C7H13N/c1-4-8-5-2-7(1)3-6-8/h7H,1-6H2
InChI Key:	SBYHFKPVCBCYGV-UHFFFAOYSA-N
Boiling Point:	149.5 °C at 760 mmHg
Melting Point:	157-160 °C
Purity:	98 %
Density:	0.97 g/cm³
Appearance:	White to pale yellow solid
MDL:	MFCD00006690
LogP:	1.04000

Publication Number	Title	Priority Date
US-2021161927-A1	Isomorphs of remdesivir and methods for synthesis of same	20210108
US-10905698-B1	Methods of treating SARS-COV-2 infections	20200514
US-2021186983-A1	Orally administered combinations of amoxicillin and avibactam derivatives for treating mycobacterial infections	20191220
WO-2021122645-A1	Pesticidally active azole-amide compounds	20191220
WO-2021123162-A1	Cocrystals of pterostilbene and compositions comprising them	20191220

PMID	Publication Date	Title	Journal
33639165	20210101	Glucosylceramide synthase inhibitors prevent replication of SARS-CoV-2 and influenza virus	The Journal of biological chemistry
32711767	20200901	Synergic effect of a quinuclidine benzamide complexed with borane, the LMA10233, in combination with seven pesticides	Pesticide biochemistry and physiology
31895562	20200213	Discovery of a Novel, Highly Potent, and Selective Thieno[3,2-d]pyrimidinone-Based Cdc7 Inhibitor with a Quinuclidine Moiety (TAK-931) as an Orally Active Investigational Antitumor Agent	Journal of medicinal chemistry
29416738	20180105	PARP-1 inhibitors sensitize HNSCC cells to APR-246 by inactivation of thioredoxin reductase 1 (TrxR1) and promotion of ROS accumulation	Oncotarget
27766701	20161201	Alpha-7 nicotinic acetylcholine receptor (nAChR) agonist inhibits the development of endometriosis by regulating inflammation	American journal of reproductive immunology (New York, N.Y. : 1989)

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Related Functional Groups

Quinuclidines

[69257-04-1]
N-Benzylcinchonidinium chloride
[39896-06-5]
Quinuclidine hydrochloride
[119904-90-4]
(3S)-Aminoquinuclidine Dihydrochloride
[138874-55-2]
(R)-Quinuclidine-3-methanol
[33601-77-3]
3-Chloroquinuclidine hydrochloride
[6238-13-7]
3-Quinuclidinol hydrochloride

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GHS Hazard Statement:	H301 (97.56%): Toxic if swallowed [Danger Acute toxicity, oral]
Precautionary Statement:	P262, P264, P270, P280, P301+P310, P302+P350, P302+P352, P305+P351+P338, P310, P321, P322, P330, P332+P313, P361, P362, P363, P405, and P501
Signal Word:	Danger

Complexity:	71.4
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	111.104799419
Formal Charge:	0
Heavy Atom Count:	8
Hydrogen Bond Acceptor Count:	1
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	111.104799419
Rotatable Bond Count:	0
Topological Polar Surface Area:	3.2 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.4