2-Azabicyclo(2.2.2)octane

HCID 9236CAS 280-38-6

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Basic information

Standard SMILES: C1CC2CCC1CN2
InChIKey: KPUSZZFAYGWAHZ-UHFFFAOYSA-N
Molecular formula: C7H13N
Average molar mass: 111.18 g/mol
Monoisotopic mass: 111.10479942

Names & identifiers

Preferred name: 2-Azabicyclo(2.2.2)octane
IUPAC: 2-azabicyclo[2.2.2]octane
English name: 2-azabicyclo[2.2.2]octane
Molecular formula: C7H13N
Molecular weight: 111.18

Names & synonyms

2-Azabicyclo[2.2.2]octane280-38-62-AZABICYCLO(2.2.2)OCTANEDTXSID00182279RefChem:1062272DTXCID60104770IsoquinuclidineMFCD016649562-aza-bicyclo[2.2.2]octane3-azabicyclo[2.2.2]octaneBRN 0103113Isochinuclidin

Show more names

2-azabicyclo[2.2.2]octane ,Isoquinuclidine

SCHEMBL27542SCHEMBL763435-20-04-00342 (Beilstein Handbook Reference)SCHEMBL144149SCHEMBL571236SCHEMBL869845SCHEMBL3990232SCHEMBL7440758

Database identifiers

CAS: 280-38-6
PubChem CID: 9236
DTXSID: DTXSID00182279
ChEMBL: CHEMBL1214433
Nikkaji: J11.396D

Properties

Computed structural properties

XLogP: 1.1
Topological polar surface area: 12 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 1
Rotatable bonds: 0
Heavy atoms: 8
Formal charge: 0
Complexity: 82.4

Experimental & physicochemical properties

SpringerMaterials PropertiesChemical shift

Physicochemical properties

Melting point: 174 °C · 174 °C
Boiling point: 95 °C · 95 °C(Press: 0.5 Torr)
Density: 0.934 · 0.934±0.06 g/cm3(Predicted)
storage temp.: RT, protect from light
pka: 11.62 · 11.62±0.20(Predicted)
Appearance: Light brown to brown Solid
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335-H412
Precautionary statements: 261 · P261-P273-P305+P351+P338
Toxicity: 50 · mouse,LD50,intravenous,14mg/kg (14mg/kg),U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. Vol. NX#06792,

Safety & regulation

Safety data

Toxicity: mouse,LD50,intravenous,14mg/kg (14mg/kg),U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. Vol. NX#06792,
Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H315-H319-H335-H412
Precautionary statements: P261-P273-P305+P351+P338