Physicochemical Properties
| Molecular Formula | C42H52BRCLN2O4 |
| Molecular Weight | 764.230290412903 |
| Exact Mass | 762.279 |
| CAS # | 172971-76-5 |
| PubChem CID | 45100707 |
| Appearance | Light green to green solid powder |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 6 |
| Rotatable Bond Count | 15 |
| Heavy Atom Count | 50 |
| Complexity | 1270 |
| Defined Atom Stereocenter Count | 0 |
| SMILES | C(N1C(C(C)(C)C2=CC=CC=C12)=CC=C1CCCC(C=CC2C(C3=CC=CC=C3[N+]=2CCCCCC(=O)O)(C)C)=C1Cl)CCCCC(=O)O.[Br-] |
| InChi Key | SBSLCJXMLMGYFH-UHFFFAOYSA-N |
| InChi Code | InChI=1S/C42H51ClN2O4.BrH/c1-41(2)32-18-9-11-20-34(32)44(28-13-5-7-22-38(46)47)36(41)26-24-30-16-15-17-31(40(30)43)25-27-37-42(3,4)33-19-10-12-21-35(33)45(37)29-14-6-8-23-39(48)49;/h9-12,18-21,24-27H,5-8,13-17,22-23,28-29H2,1-4H3,(H-,46,47,48,49);1H |
| Chemical Name | 6-[(2E)-2-[(2E)-2-[3-[(E)-2-[1-(5-carboxypentyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]hexanoic acid;bromide |
| 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 |
| 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 | MHI-148 (10 µM, 1 h) has tumor imaging and targeting properties and is absorbed much higher in HT-29 colon cancer cells than in normal NIH3T3 fibroblasts[1]. In HT-29 and NIH3T3 cells, MHI-148 (0-1.5 µM, 3 days) only slightly damages the cells[1]. |
| References |
[1]. Heptamethine Cyanine Dye MHI-148-Mediated Drug Delivery System to Enhance the Anticancer Efficiency of Paclitaxel. Int J Nanomedicine. 2021 Oct 21;16:7169-7180. |
Solubility Data
| Solubility (In Vitro) | DMSO: 20.83 mg/mL (27.26 mM) |
| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 1 mg/mL (1.31 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 10.0 mg/mL clear DMSO stock solution to 400 μL of PEG300 and mix evenly; then add 50 μL of Tween-80 to the above solution and mix evenly; then add 450 μL of 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: ≥ 1 mg/mL (1.31 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 10.0 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.  (Please use freshly prepared in vivo formulations for optimal results.) |
| Preparing Stock Solutions | 1 mg | 5 mg | 10 mg | |
| 1 mM | 1.3085 mL | 6.5425 mL | 13.0851 mL | |
| 5 mM | 0.2617 mL | 1.3085 mL | 2.6170 mL | |
| 10 mM | 0.1309 mL | 0.6543 mL | 1.3085 mL |