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Chemical structure of 1,4-Diazabicyclo[2.2.2]octane-d12

GC77110

1,4-Diazabicyclo[2.2.2]octane-d12

Also known as 2,2,3,3,5,5,6,6,7,7,8,8-dodecadeuterio-1,4-diazabicyclo[2.2.2]octane

1,4-Diazabicyclo[2.2.2]octane-d12 is the deuterium labeled 1,4-Diazabicyclo[2.2.2]octane

ChemicalCAS119451-78-4MW124.25FormulaC6D12N2
CAS number
119451-78-4
Molecular weight
124.25
Formula
C6D12N2
Solubility
DMSO: 100 mg/mL (804·83 mM; Need ultrasonic and warming)
InChIKey
IMNIMPAHZVJRPE-LBTWDOQPSA-N
Catalogue number
GC77110
Brand
GLPBIO
Computed properties PubChem CID 12254371 · XLogP -0.2 · TPSA 6.5 Ų · H-bond donors 0
XLogP
-0.2
TPSA
6.5 Ų
H-bond donors
0
H-bond acceptors
2
Rotatable bonds
0
Heavy atoms
8

SMILES [2H]C1(C(N2C(C(N1C(C2([2H])[2H])([2H])[2H])([2H])[2H])([2H])[2H])([2H])[2H])[2H]

Computed descriptors from PubChem (CID 12254371), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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