Diazabicyclo(2.2.2)octane

HCID 136165CAS 329-94-2
Substructure searchFind similar structures

Basic information

Standard SMILES
C1CN2CCC1CN2
InChIKey
QVCUKHQDEZNNOC-UHFFFAOYSA-N
Molecular formula
C6H12N2
Average molar mass
112.17 g/mol
Monoisotopic mass
112.10004838

Overview

structure in first source

Names & identifiers

Preferred name
Diazabicyclo(2.2.2)octane
IUPAC
1,2-diazabicyclo[2.2.2]octane
English name
1,2-diaza-bicyclo[2.2.2]octane
Molecular formula
C6H12N2
Molecular weight
112.17

Names & synonyms

Diazabicyclo[2.2.2]octanediazabicyclo(2.2.2)octaneRefChem:9200191,2-Diazabicyclo[2.2.2]octane329-94-21,7-diazabicyclo[2.2.2]octane1,2-Diazabicyclo(2.2.2)octane1,2-diaza-bicyclo[2.2.2]octanediazabicyclo (2.2.2) octanediazabicyclo [2.2.2] octanediazabicyclo[2,2,2]octanediazabicyclo [2.2.2]octane
Show more names
diazabicyclo[2.2.2]-octaneSCHEMBL115270SCHEMBL4675814-diazabicyclo[2.2.2]octanediazabicyclo-[2,2,2]-octaneSCHEMBL1978606SCHEMBL3391856DTXSID40186554

Database identifiers

CAS
329-94-2
PubChem CID
136165
DTXSID
DTXSID40186554

Properties

Computed structural properties

XLogP
0.5
Topological polar surface area
15.3 Ų
Hydrogen bond donors
1
Hydrogen bond acceptors
2
Rotatable bonds
0
Heavy atoms
8

Physicochemical properties

Melting point
151 · 151-153 °C
Boiling point
162.4 · 162.4±23.0 °C(Predicted)
Density
1.06 · 1.06±0.1 g/cm3(Predicted)
pka
11.44 · 11.44±0.20(Predicted)

Chemistry & industry

Upstream & downstream products

Downstream products

Suppliers2 total

北京亿思研科技开发中心010-56645598 13366904824 · [email protected]
上海波以尔化工有限公司021-50182298 021-50180596 · [email protected]

Related reactions

38 records
New reaction record

Linked notes

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