Macropa-NH2 diester is a compound that can be used for imaging during cancer research. Macropa-NH2 diester is compound 210 disclosed in patent WO2018187631.

Physicochemical Properties

Molecular Formula	C29H43N5O8
Molecular Weight	589.680427789688
Exact Mass	589.311
Elemental Analysis	C, 59.07; H, 7.35; N, 11.88; O, 21.70
CAS #	2146091-22-5
Related CAS #	Macropa-NH2 hydrochloride;2443966-86-5;Macropa-NH2 TFA;2705054-08-4
PubChem CID	135349080
Appearance	White to yellow solid powder
LogP	0.5
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	13
Rotatable Bond Count	9
Heavy Atom Count	42
Complexity	746
Defined Atom Stereocenter Count	0
InChi Key	NXIKTSBSIRKUDI-UHFFFAOYSA-N
InChi Code	InChI=1S/C29H43N5O8/c1-3-42-29(36)27-20-23(30)19-25(32-27)22-34-9-13-40-17-15-38-11-7-33(8-12-39-16-18-41-14-10-34)21-24-5-4-6-26(31-24)28(35)37-2/h4-6,19-20H,3,7-18,21-22H2,1-2H3,(H2,30,32)
Chemical Name	ethyl 4-amino-6-[[16-[(6-methoxycarbonylpyridin-2-yl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylate
Synonyms	MacropaNH2 diester; Macropa-NH2 diester; 2146091-22-5; SCHEMBL20524381; Macropa NH2 diester
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: Please store this product in a sealed and protected environment, 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

Targets	Imaging agent
ln Vitro	The chemical can be represented by a pharmaceutically approved salt.
References	[1]. Trifunctional constructs with tunable pharmacokinetics useful in imaging and anti-tumor therapies. Patent WO2018187631

Solubility Data

Solubility (In Vitro)

DMSO : ~135 mg/mL (~228.94 mM)

Solubility (In Vivo)

Solubility in Formulation 1: ≥ 4.75 mg/mL (8.06 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 47.5 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: ≥ 4.75 mg/mL (8.06 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 47.5 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: ≥ 4.75 mg/mL (8.06 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 47.5 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	1.6958 mL	8.4792 mL	16.9584 mL
	5 mM	0.3392 mL	1.6958 mL	3.3917 mL
	10 mM	0.1696 mL	0.8479 mL	1.6958 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.