DOTA-tris(tBu)ester NHS ester is an analogue of DOTA used to label peptides and antibodies.

Physicochemical Properties

Molecular Formula	C32H55N5O10
Molecular Weight	669.81
Exact Mass	669.395
CAS #	819869-77-7
Related CAS #	DOTA-NHS-ester;170908-81-3
PubChem CID	11216035
Appearance	Typically exists as solid at room temperature
LogP	0.529
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	14
Rotatable Bond Count	16
Heavy Atom Count	47
Complexity	1060
Defined Atom Stereocenter Count	0
SMILES	O=C(CN1CCN(CC(OC(C)(C)C)=O)CCN(CC(OC(C)(C)C)=O)CCN(CC(OC(C)(C)C)=O)CC1)ON1C(=O)CCC1=O
InChi Key	XIICJKXKEDCZEE-UHFFFAOYSA-N
InChi Code	InChI=1S/C32H55N5O10/c1-30(2,3)44-26(40)20-33-12-14-34(21-27(41)45-31(4,5)6)16-18-36(23-29(43)47-37-24(38)10-11-25(37)39)19-17-35(15-13-33)22-28(42)46-32(7,8)9/h10-23H2,1-9H3
Chemical Name	tert-butyl 2-[7-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethyl]-4,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate
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: This product requires protection from light (avoid light exposure) during transportation and storage.
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]. Improved syntheses and applicability of different DOTA building blocks for multiply derivatized scaffolds. Bioorg Med Chem. 2008 Mar 1; 16(5): 2606-16.

Solubility Data

Solubility (In Vitro)

DMSO: 100 mg/mL (149.30 mM)

Solubility (In Vivo)

Solubility in Formulation 1: ≥ 2.5 mg/mL (3.73 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 (3.73 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 (3.73 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	1.4930 mL	7.4648 mL	14.9296 mL
	5 mM	0.2986 mL	1.4930 mL	2.9859 mL
	10 mM	0.1493 mL	0.7465 mL	1.4930 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.