Quinuclidine hydrochloride - CAS 39896-06-5

Catalog:	BB024192
Product Name:	Quinuclidine hydrochloride
CAS:	39896-06-5
Synonyms:	1-azabicyclo[2.2.2]octane;hydrochloride

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Computed Properties

IUPAC Name:	1-azabicyclo[2.2.2]octane;hydrochloride
Description:	Quinuclidine hydrochloride (CAS# 39896-06-5) is a useful research chemical compound.
Molecular Weight:	147.65
Molecular Formula:	C7H13N · HCl
Canonical SMILES:	C1CN2CCC1CC2.Cl
InChI:	InChI=1S/C7H13N.ClH/c1-4-8-5-2-7(1)3-6-8;/h7H,1-6H2;1H
InChI Key:	BZLBBZLOMXKMTA-UHFFFAOYSA-N
Boiling Point:	149.5 °C at 760 mmHg
Melting Point:	>300 °C (lit.)
Purity:	95 %
Density:	0.97 g/cm³
LogP:	1.84200

Publication Number	Title	Priority Date
US-2018237629-A1	Curable composition	20150821
US-10683288-B2	Epothilone B and dictyostatin analogs, their preparation and use	20150724
US-2018215748-A1	Epothilone b and dictyostatin analogs, their preparation and use	20150724
WO-2017019550-A1	Epothilone b and dictyostatin analogs, their preparation and use	20150724
WO-2017019561-A1	Epothilone b and dictyostatin analogs, their preparation and use	20150724

PMID	Publication Date	Title	Journal
17443261	20070507	Molecular structures of free quinuclidine and its adducts with metal trihydrides, MH3 (M=B, Al or Ga), studied by gas-phase electron diffraction, X-ray diffraction and quantum chemical calculations	Dalton transactions (Cambridge, England : 2003)
15049619	20040402	Mechanisms of acid-base catalysis of beta-elimination reactions in systems activated by a pyridine ring	The Journal of organic chemistry
12919008	20030822	Solvent-stabilized molecular capsules	The Journal of organic chemistry

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GHS Hazard Statement:	H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P312, P304+P340, P305+P351+P338, P312, P321, P322, P330, P332+P313, P337+P313, P362, P363, and P501
Signal Word:	Warning

Complexity:	71.4
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	2
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	147.0814771
Formal Charge:	0
Heavy Atom Count:	9
Hydrogen Bond Acceptor Count:	1
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	147.0814771
Rotatable Bond Count:	0
Topological Polar Surface Area:	3.2 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0