1,4-Diazabicyclo[2.2.2]octane is a biochemical compound that may be utilized as a biomaterial or organic/chemical reagent for biomedical research.

Physicochemical Properties

Molecular Formula	C6H12N2
Molecular Weight	112.17
Exact Mass	112.1
CAS #	280-57-9
Related CAS #	1,4-Diazabicyclo[2.2.2]octane-d12;119451-78-4
PubChem CID	9237
Appearance	Colorless hygroscopic crystals
Density	1.1±0.1 g/cm3
Boiling Point	174.0±0.0 °C at 760 mmHg
Melting Point	156-159 °C(lit.)
Flash Point	62.2±0.0 °C
Vapour Pressure	1.2±0.3 mmHg at 25°C
Index of Refraction	1.561
LogP	-0.85
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	0
Heavy Atom Count	8
Complexity	61.5
Defined Atom Stereocenter Count	0
SMILES	N12C([H])([H])C([H])([H])N(C([H])([H])C1([H])[H])C([H])([H])C2([H])[H]
InChi Key	IMNIMPAHZVJRPE-UHFFFAOYSA-N
InChi Code	InChI=1S/C6H12N2/c1-2-8-5-3-7(1)4-6-8/h1-6H2
Chemical Name	1,4-diazabicyclo[2.2.2]octane
HS Tariff Code	2934.99.9001
Storage	Powder-20°C 3 years 4°C 2 years In solvent -80°C 6 months -20°C 1 month Note: (1). This product requires protection from light (avoid light exposure) during transportation and storage.(2). Please store this product in a sealed and protected environment (e.g. under nitrogen), avoid exposure to moisture.
Shipping Condition	Room temperature (This product is stable at ambient temperature for a few days during ordinary shipping and time spent in Customs)

Biological Activity

ln Vitro	4,4-Dimethylcyclohexanone is employed as an intermediary in pharmaceuticals.
Toxicity/Toxicokinetics	Non-Human Toxicity Values LD50 Rat oral 1700 mg/kg LD50 Rabbit oral 1100 mg/kg LD50 Guinea pig oral 2250 mg/kg
Additional Infomation	Triethylenediamine is an organic heterobicylic compound that is piperazine with an ethane-1,2-diyl group forming a bridge between N1 and N4. It is typically used as a catalyst in polymerization reactions. It has a role as a catalyst, a reagent and an antioxidant. It is a bridged compound, a tertiary amino compound, a saturated organic heterobicyclic parent and a diamine.

Solubility Data

Solubility (In Vitro)

DMSO: 100 mg/mL (891.50 mM)

Solubility (In Vivo)

Solubility in Formulation 1: ≥ 2.5 mg/mL (22.29 mM) (saturation unknown) in 10% DMSO + 40% PEG300 + 5% Tween80 + 45% Saline (add these co-solvents sequentially from left to right, and one by one), clear solution. For example, if 1 mL of working solution is to be prepared, you can add 100 μL of 25.0 mg/mL clear DMSO stock solution to 400 μL PEG300 and mix evenly; then add 50 μL Tween-80 to the above solution and mix evenly; then add 450 μL normal saline to adjust the volume to 1 mL. Preparation of saline: Dissolve 0.9 g of sodium chloride in 100 mL ddH₂ O to obtain a clear solution. Solubility in Formulation 2: ≥ 2.5 mg/mL (22.29 mM) (saturation unknown) in 10% DMSO + 90% (20% SBE-β-CD in Saline) (add these co-solvents sequentially from left to right, and one by one), clear solution. For example, if 1 mL of working solution is to be prepared, you can add 100 μL of 25.0 mg/mL clear DMSO stock solution to 900 μL of 20% SBE-β-CD physiological saline solution and mix evenly. Preparation of 20% SBE-β-CD in Saline (4°C，1 week): Dissolve 2 g SBE-β-CD in 10 mL saline to obtain a clear solution. Solubility in Formulation 3: ≥ 2.5 mg/mL (22.29 mM) (saturation unknown) in 10% DMSO + 90% Corn Oil (add these co-solvents sequentially from left to right, and one by one), clear solution. For example, if 1 mL of working solution is to be prepared, you can add 100 μL of 25.0 mg/mL clear DMSO stock solution to 900 μL of corn oil and mix evenly.  (Please use freshly prepared in vivo formulations for optimal results.)

Preparing Stock Solutions		1 mg	5 mg	10 mg
	1 mM	8.9150 mL	44.5752 mL	89.1504 mL
	5 mM	1.7830 mL	8.9150 mL	17.8301 mL
	10 mM	0.8915 mL	4.4575 mL	8.9150 mL

*Note: Please select an appropriate solvent for the preparation of stock solution based on your experiment needs. For most products, DMSO can be used for preparing stock solutions (e.g. 5 mM, 10 mM, or 20 mM concentration); some products with high aqueous solubility may be dissolved in water directly. Solubility information is available at the above Solubility Data section. Once the stock solution is prepared, aliquot it to routine usage volumes and store at -20°C or -80°C. Avoid repeated freeze and thaw cycles.