CAS 3306-69-2 2-Azabicyclo(2.2.2)octan-3-one (HCID 137887)

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Basic information

CAS: 3306-69-2
Standard SMILES: O=C1NC2CCC1CC2
InChIKey: CZVSOFLNEUYJRJ-UHFFFAOYSA-N
Molecular formula: C7H11NO
Average molar mass: 125.17 g/mol
Monoisotopic mass: 125.08406397

Names & identifiers

Preferred name: 2-Azabicyclo(2.2.2)octan-3-one
IUPAC: 2-azabicyclo[2.2.2]octan-3-one
English name: 2-azabicyclo[2.2.2]octan-3-one
Molecular formula: C7H11NO
Molecular weight: 125.17

Names & synonyms

2-Azabicyclo[2.2.2]octan-3-one3306-69-22-Azabicyclo(2.2.2)octan-3-oneRefChem:465396830-572-4InChI=1/C7H11NO/c9-7-5-1-3-6(8-7)4-2-5/h5-6H,1-4H2,(H,8,93-IsoquinuclidoneIsonortropinoneMFCD165475163-azabicyclo[2.2.2]octan-2-one2-Azabicyclo[2,2,2]octan-3-oneCyclohexanecarboxylic acid, 4-amino-, lactam

Show more names

NSC 85851

(1S,4S)-2-AZABICYCLO[2.2.2]OCTAN-3-ONE3-Isoquinuclidinone; 3-Isoquinuclidone; 4-Aminocyclohexanecarboxylic acid lactam; Isonortropinone; NSC 858514-Aminocyclohexanecar4-Aminocyclohexanecarboxylic acid lactamNCIOpen2_001018SCHEMBL85907SCHEMBL1381567DTXSID60186718

Database identifiers

CAS: 3306-69-2
PubChem CID: 137887
DTXSID: DTXSID60186718
EC Number: 830-572-4
Nikkaji: J12.864C

Properties

Computed structural properties

XLogP: 0.6
Topological polar surface area: 29.1 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 1
Rotatable bonds: 0
Heavy atoms: 9
Formal charge: 0
Complexity: 136

Experimental & physicochemical properties

SpringerMaterials PropertiesChemical shift

Physicochemical properties

Melting point: 200 · 200-202℃ (benzene hexane )
Boiling point: 297.4 · 297.4±9.0 °C(Predicted)
Density: 1.083 · 1.083±0.06 g/cm3(Predicted)
storage temp.: -20 °C · -20°C Freezer, Under inert atmosphere
solubility: Methanol (Slightly), Water (Slightly)
form: Solid
pka: 15.95 · 15.95±0.20(Predicted)
color: White to Off-White
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P264-P271-P280-P302+P352-P304+P340-P305+P351+P338-P312-P332+P313-P337+P313-P362-P403+P233-P405-P501

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

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

Aggregated GHS information provided per 2 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Safety data

Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H315-H319-H335
Precautionary statements: P261-P264-P271-P280-P302+P352-P304+P340-P305+P351+P338-P312-P332+P313-P337+P313-P362-P403+P233-P405-P501

Chemistry & industry

Applications · 1 item

Uses2-Azabicyclo[2.2.2]octan-3-one (cas# 3306-69-2) is used in the preparation of quinoline and quinoxaline compounds which inhibit platelet-derived growth factor and/or tyrosine kinases. It is also used in the preparation of phenyl derivatives containing inhibitors of coagulation factor for prophylaxis and/or therapy of thromboembolic disorders.