DOTA-tri(t-butyl ester) may be utilized to prepare third-generation (G3) nanosphere magnetic resonance imaging (MRI) contrast agents for MR angiography and tumor angiogenesis imaging.

Physicochemical Properties

Molecular Formula	C28H52N4O8
Molecular Weight	572.73
Exact Mass	572.378
CAS #	137076-54-1
PubChem CID	11606627
Appearance	White to off-white solid powder
Density	1.079
Boiling Point	632.1±55.0 °C at 760 mmHg
Melting Point	129-131 ºC
Flash Point	336.1±31.5 °C
Vapour Pressure	0.0±4.0 mmHg at 25°C
Index of Refraction	1.480
LogP	3.76
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	12
Rotatable Bond Count	14
Heavy Atom Count	40
Complexity	799
Defined Atom Stereocenter Count	0
InChi Key	RVUXZXMKYMSWOM-UHFFFAOYSA-N
InChi Code	InChI=1S/C28H52N4O8/c1-26(2,3)38-23(35)19-30-12-10-29(18-22(33)34)11-13-31(20-24(36)39-27(4,5)6)15-17-32(16-14-30)21-25(37)40-28(7,8)9/h10-21H2,1-9H3,(H,33,34)
Chemical Name	2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
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

References

[1]. Synthesis and evaluation of globular Gd-DOTA-monoamide conjugates with precisely controlled nanosizes for magnetic resonance angiography. Biomacromolecules. 2008 Oct;9(10):2742-8.

Solubility Data

Solubility (In Vitro)

DMSO: 50 mg/mL (87.30 mM)

Solubility (In Vivo)

Solubility in Formulation 1: ≥ 2.5 mg/mL (4.37 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 (4.37 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 (4.37 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	1.7460 mL	8.7301 mL	17.4602 mL
	5 mM	0.3492 mL	1.7460 mL	3.4920 mL
	10 mM	0.1746 mL	0.8730 mL	1.7460 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.