Chinuclidin

Quinuclidine

HCID 7527CAS 100-76-5

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Grundinformationen

Standard-SMILES: C1CN2CCC1CC2
InChIKey: SBYHFKPVCBCYGV-UHFFFAOYSA-N
Summenformel: C7H13N
Durchschnittliche Molmasse: 111,18 g/mol
Monoisotopische Masse: 111,10479942

Überblick

Quinuclidine is a member of quinuclidines and a saturated organic heterobicyclic parent.

Namen und Bezeichner

Bevorzugter Name: Quinuclidine
IUPAC: 1-azabicyclo[2.2.2]octane
Lokaler Name: Chinuclidin
Englischer Name: QUINUCLIDINE
Summenformel: C7H13N
Molmasse: 111.18

Namen und Synonyme

QUINUCLIDINE1-Azabicyclo[2.2.2]octane1,4-Ethanopiperidine1,4-EthylenepiperidineChinuclidin1-Azabicyclo(2.2.2)octane4-Azabicyclo[2.2.2]octaneDTXSID2057607UNII-XFX99FC5VIXFX99FC5VIEINECS 202-887-1QUINUCLIDINE [MI]

Weitere Namen anzeigen

ABCOJACS-100-76-5Quinuclidine >Quinuclidine, 97+%

DTXCID0031396CHEBI:38420NSC-1684314-Azabicyclo(2.2.2)octane1-azabicyclo(2.2.2)octane;quinuclidine1-azabicyclo[2.2.2]octane;quinuclidineRefChem:178366202-887-1

Datenbank-Bezeichner

CAS: 100-76-5
PubChem CID: 7527
DTXSID: DTXSID2057607
ChEMBL: CHEMBL1209648
ChEBI: CHEBI:38420
UNII: XFX99FC5VI
EC Number: 202-887-1
Nikkaji: J108.948J

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,4
Polarare Oberfläche (TPSA): 3,2 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 1
Frei drehbare Bindungen: 0
Schwere Atome: 8
Formalladung: 0
Komplexität: 71,4

Experimentelle und physikochemische Eigenschaften

SpringerMaterials Properties15N nuclear magnetic resonance spectrum

Physikochemische Eigenschaften

Schmelzpunkt: 157 · 157-160 °C (lit.)
Siedepunkt: 198.35 °C · 198.35°C (rough estimate)
Dichte: 0.8928 · 0.8928 (rough estimate)
Dampfdruck: 1.5 mm · 1.5 mm Hg ( 20 °C)
Brechungsindex: 1.45 · 1.4500 (estimate)
storage temp.: 2 · 2-8°C, stored under nitrogen
Löslichkeit: 2 O: · H2O: very slightly soluble
pka: 10.87 · 10.87±0.33(Predicted)
Aggregatzustand: powder to crystal
Farbe: White to Light yellow
Wasserlöslichkeit: Soluble in alcohol, diethyl ether, water and organic solvents.
Merck: 14 · 14,8081
BRN: 103111 · 103111
InChI: 1S/C7H13N/c1-4-8-5-2-7(1)3-6-8/h7H,1-6H2
InChIKey: SBYHFKPVCBCYGV-UHFFFAOYSA-N
SMILES: C1CN2CCC1CC2
CAS Datenbank: 100 · 100-76-5(CAS DataBase Reference)
EPA chemische Informationen: 1 · 1-Azabicyclo[2.2.2]octane (100-76-5)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Danger

H301 (97.8%): Toxic if swallowed [Danger Acute toxicity, oral]

P262, P264, P264+P265, P270, P280, P301+P316, P302+P352, P305+P354+P338, P316, P317, P321, P330, P332+P317, P361+P364, P362+P364, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 46 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Regulatory InformationChemical: 1-Azabicyclo[2.2.2]octane

Hazard Classes and CategoriesAcute Tox. 3 (97.8%)

Sicherheitsdaten

F: 2-10
wgk: 3
tsca: TSCA listed
ridadr: UN 2811 6.1/PG 2
hs_code: 2933.39.9200
RTECS-Nr.: CL5594625
risk_code: 24/25-38-41
hazard_code: T
safety_code: 26-36/37/39-45
hazard_class: 8
packing_group: III
Speicherklasse: 6.1A - Combustible acute toxic Cat. 1 and 2very toxic hazardous materials
Hazard Classifications: Acute Tox. 2 DermalAcute Tox. 3 OralEye Dam. 1Skin Irrit. 2

Chemie und Industrie

Verwendung und Herstellung

General Manufacturing Information1-Azabicyclo[2.2.2]octane: ACTIVE

Anwendungen · 1 Eintrag

VerwendenQuinuclidine acts as a catalyst, a chemical building block and is used in organic synthesis. It is employed to prepare quinine and alkaloids. It finds application as a ligand, which is useful in the studies of OsO4-catalyzed dihydroxylation of olefins. It plays an important role in the formation of onium salts used testing of PAC-antagonist activity.