CAS 3731-38-2 3-Quinuclidinone (HCID 19507)

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Basic information

CAS: 3731-38-2
Standard SMILES: O=C1CN2CCC1CC2
InChIKey: ZKMZPXWMMSBLNO-UHFFFAOYSA-N
Molecular formula: C7H11NO
Average molar mass: 125.17 g/mol
Monoisotopic mass: 125.08406397

Names & identifiers

Preferred name: 3-Quinuclidinone
IUPAC: 1-azabicyclo[2.2.2]octan-3-one
English name: 3-QUINUCLIDINONE
Molecular formula: C7H11NO
Molecular weight: 125.17

Names & synonyms

Quinuclidin-3-one3-Quinuclidinone3731-38-21-Azabicyclo[2.2.2]octan-3-one3-Quinuclidone3-OxoquinuclidineQuinuclidoneMKC-2P4VF4G5PTA1-AZABICYCLO(2.2.2)OCTAN-3-ONENSC-168448DTXSID0063151

Show more names

Solifenacin Impurity 50Solifenacin Related Compound 221-Azabicyclo[2.2.2]octan-3-one, Base formSolifenacin Impurity 27 (3-Quinuclidinone)Solifenacin Related Compound 22 (3-Quinuclidinone)

RefChem:95418DTXCID9039313223-087-9MFCD06801385NSC 1684481-aza-bicyclo[2.2.2]octan-3-oneQuinuclidone 3quinuclidine-3-one

Database identifiers

CAS: 3731-38-2
PubChem CID: 19507
DTXSID: DTXSID0063151
ChEMBL: CHEMBL377716
UNII: P4VF4G5PTA
EC Number: 223-087-9
Nikkaji: J100.532D、J2.861.961H

Properties

Computed structural properties

XLogP: 0.3
Topological polar surface area: 20.3 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 0
Heavy atoms: 9
Formal charge: 0
Complexity: 136

Experimental & physicochemical properties

SpringerMaterials PropertiesChemical shift

Physicochemical properties

Melting point: 200 °C · 200 °C
Boiling point: 204.9 · 204.9±23.0 °C(Predicted)
Density: 1.12 · 1.12±0.1 g/cm3(Predicted)
pka: 6.73 · 6.73±0.20(Predicted)
InChI: InChI=1S/C7H11NO/c9-7-5-8-3-1-6(7)2-4-8/h6H,1-5H2
InChIKey: ZKMZPXWMMSBLNO-UHFFFAOYSA-N
SMILES: N12CCC(CC1)C(=O)C2
FDA UNII: 4 VF4G5PTA · P4VF4G5PTA
NIST Chemistry Reference: 1 · 1-Azabicyclo[2.2.2]octan-3-one(3731-38-2)
EPA Substance Registry System: 1 · 1-Azabicyclo[2.2.2]octan-3-one (3731-38-2)
Symbol(GHS): 7 · GHS07,GHS09
Signal word: Warning

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P270, P271, P273, P280, P301+P317, P302+P352, P304+P340, P317, P321, P330, P362+P364, P391, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 5 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Regulatory InformationStatus: Active Update: 01-02-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/16364

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Safety data

tsca: TSCA listed
hs_code: 29333990
Signal word: Warning
Symbol(GHS): GHS07,GHS09
Hazard statements: H332-H312-H302-H411
REACH Registrations: Active
Precautionary statements: P280-P302+P352-P312-P322-P363-P501-P261-P271-P304+P340-P312-P264-P270-P301+P312-P330-P501