Epiboxidine hydrochloride - CAS 188895-96-7

Catalog:	BB014568
Product Name:	Epiboxidine hydrochloride
CAS:	188895-96-7
Synonyms:	exo-2-(3-Methyl-5-isoxazolyl)-7-azabicyclo[2.2.1]heptane hydrochloride

Technical Data

Patents

Literatures

Computed Properties

IUPAC Name:	5-[(1R,2S,4S)-7-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1,2-oxazole;hydrochloride
Description:	Epiboxidine is a potent nicotinic acetylcholine receptor agonist. An analog of epibatidine.
Molecular Weight:	214.69
Molecular Formula:	C10H15ClN2O
Canonical SMILES:	CC1=NOC(=C1)C2CC3CCC2N3
InChI:	InChI=1S/C10H14N2O/c1-6-4-10(13-12-6)8-5-7-2-3-9(8)11-7/h4,7-9,11H,2-3,5H2,1H3/t7-,8-,9+/m0/s1
InChI Key:	GEEFPQBPVBFCSD-XHNCKOQMSA-N
Boiling Point:	313.1 °C at 760 mmHg
Density:	1.13 g/cm³
Storage:	Store at -20°C
LogP:	2.72170

Publication Number	Title	Priority Date
US-2021204872-A1	Use of heart rate variability (hrv) in infectious disease prognosis and treatment	20200325
US-2021205325-A1	Methods of treating a subject having an infectious disease	20200325
WO-2021078810-A1	Schizophrenic disorder treatment using combination therapy	20191021
EP-3551199-A1	Compositions and methods of modulating endochondral ossification and bone formation	20161211
US-2019358364-A1	Compositions and methods of modulating endochondral ossification and bone formation	20161211

PMID	Publication Date	Title	Journal
22566097	20120701	The enantiomers of epiboxidine and of two related analogs: synthesis and estimation of their binding affinity at α4β2 and α7 neuronal nicotinic acetylcholine receptors	Chirality
22222032	20120115	Synthesis and binding affinity at α4β2 and α7 nicotinic acetylcholine receptors of new analogs of epibatidine and epiboxidine containing the 7-azabicyclo[2.2.1]hept-2-ene ring system	Bioorganic & medicinal chemistry letters
20065587	20100101	Determination of acid dissociation constants of compounds active at neuronal nicotinic acetylcholine receptors by means of electrophoretic and potentiometric techniques	Analytical sciences : the international journal of the Japan Society for Analytical Chemistry
19235154	20090201	New analogues of epiboxidine incorporating the 4,5-dihydroisoxazole nucleus: synthesis, binding affinity at neuronal nicotinic acetylcholine receptors, and molecular modeling investigations	Chemistry & biodiversity
18644719	20080815	Epiboxidine and novel-related analogues: a convenient synthetic approach and estimation of their affinity at neuronal nicotinic acetylcholine receptor subtypes	Bioorganic & medicinal chemistry letters

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Complexity:	209
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	3
Defined Bond Stereocenter Count:	0
Exact Mass:	178.110613074
Formal Charge:	0
Heavy Atom Count:	13
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	178.110613074
Rotatable Bond Count:	1
Topological Polar Surface Area:	38.1
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.2