Physicochemical Properties
| Molecular Formula | C34H36B2N6O6F4S2-2.H+ |
| Molecular Weight | 787.44 |
| Exact Mass | 788.241 |
| CAS # | 1180490-57-6 |
| PubChem CID | 168008656 |
| Appearance | Orange to red solid powder |
| Hydrogen Bond Donor Count | 4 |
| Hydrogen Bond Acceptor Count | 14 |
| Rotatable Bond Count | 15 |
| Heavy Atom Count | 54 |
| Complexity | 1670 |
| Defined Atom Stereocenter Count | 2 |
| SMILES | C(C1=CC=C2C=C3C(C)=CC(C)=N3[B+3]([F-])([F-])[N-]12)CC(=O)NC(C(=O)[O-])CSSCC(C(=O)[O-])NC(=O)CCC1=CC=C2C=C3C(C)=CC(C)=N3[B+3]([F-])([F-])[N-]12.[H+] |
| InChi Key | IUOBNSXKYBKQEY-NSOVKSMOSA-N |
| InChi Code | InChI=1S/C34H38B2F4N6O6S2/c1-19-13-21(3)43-29(19)15-25-7-5-23(45(25)35(43,37)38)9-11-31(47)41-27(33(49)50)17-53-54-18-28(34(51)52)42-32(48)12-10-24-6-8-26-16-30-20(2)14-22(4)44(30)36(39,40)46(24)26/h5-8,13-16,27-28H,9-12,17-18H2,1-4H3,(H,41,47)(H,42,48)(H,49,50)(H,51,52)/t27-,28-/m0/s1 |
| Chemical Name | (2R)-3-[[(2R)-2-carboxy-2-[3-(2,2-difluoro-10,12-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)propanoylamino]ethyl]disulfanyl]-2-[3-(2,2-difluoro-10,12-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)propanoylamino]propanoic 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: Please store this product in a sealed and protected environment (e.g. under nitrogen), avoid exposure to moisture and light. |
| 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]. An effective thiol-reactive probe for differential scanning fluorimetry with a standard real-time polymerase chain reaction device. Anal Biochem. 2016 Apr 15;499:63-65. [2]. Glutathione-mediated release of Bodipy® from PEG cofunctionalized gold nanoparticles. Int J Nanomedicine. 2012;7:4007-22. |
Solubility Data
| Solubility (In Vitro) | DMSO : ~50 mg/mL (~63.42 mM) |
| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 1.67 mg/mL (2.12 mM) (saturation unknown) in 10% DMSO + 40% PEG300 +5% Tween-80 + 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 16.7 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.  (Please use freshly prepared in vivo formulations for optimal results.) |
| Preparing Stock Solutions | 1 mg | 5 mg | 10 mg | |
| 1 mM | 1.2699 mL | 6.3497 mL | 12.6994 mL | |
| 5 mM | 0.2540 mL | 1.2699 mL | 2.5399 mL | |
| 10 mM | 0.1270 mL | 0.6350 mL | 1.2699 mL |