2-Methylene-3-quinuclidone

HCID 322973CAS 5291-26-9

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Basic information

Standard SMILES: C=C1C(=O)C2CCN1CC2
InChIKey: NHPWIWAGVOXDPU-UHFFFAOYSA-N
Molecular formula: C8H11NO
Average molar mass: 137.18 g/mol

Overview

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Names & identifiers

Preferred name: 2-Methylene-3-quinuclidone
IUPAC: 2-methylidene-1-azabicyclo[2.2.2]octan-3-one
English name: 2-methylidene-1-azabicyclo[2.2.2]octan-3-one
Molecular formula: C8H11NO
Molecular weight: 137.18

Names & synonyms

5291-26-92-methylidene-1-azabicyclo[2.2.2]octan-3-oneYBL6TAE47S2-Methylene-3-quinuclidoneMethylene quinuclidinone (mq)1-Azabicyclo(2.2.2)octan-3-one, 2-methylene-1-Azabicyclo[2.2.2]octan-3-one, 2-methylene-2-methylidene-1-azabicyclo(2.2.2)octan-3-oneRefChem:476044820-106-82-methylenequinuclidin-3-onemethylene quinuclidinone

Show more names

MFCD002040982-Methylenequinuclidin-3-one hydrochloride2-methylene-1-aza-bicyclo[2.2.2]octan-3-one2-Methylene-3-quinuclidinone2-methylene-1-Azabicyclo[2.2.2]octan-3-one2-Methylenequinuclidin-3-one HClEINECS 227-413-0UNII-YBL6TAE47S

Database identifiers

CAS: 5291-26-9、5832-54-2
PubChem CID: 322973
ChEMBL: CHEMBL4802231
UNII: YBL6TAE47S
EC Number: 820-106-8
Nikkaji: J215.733K

Properties

Computed structural properties

XLogP: 1.2
Topological polar surface area: 20.3 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 0
Heavy atoms: 10
Formal charge: 0
Complexity: 189

Physicochemical properties

Boiling point: 91 · 91-92 °C(Press: 7 Torr)
Density: 1.11 · 1.11±0.1 g/cm3(Predicted)
storage temp.: -20 °C, · -20°C, stored under nitrogen
pka: 4.15 · 4.15±0.20(Predicted)
Appearance: Light yellow to yellow Liquid
FDA UNII: 6 TAE47S · YBL6TAE47S
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 319 · H319-H315-H302-H335
Precautionary statements: 264 · P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P-P264-P270-P301+P312-P330-P501

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

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

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 3 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Safety data

Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H319-H315-H302-H335
Precautionary statements: P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P-P264-P270-P301+P312-P330-P501