Physicochemical Properties
| Molecular Formula | 13C6H8CLN3O2 |
| Molecular Weight | 195.56 |
| Exact Mass | 195.05 |
| CAS # | 1977535-33-3 |
| PubChem CID | 132285224 |
| Appearance | White to light yellow solid powder |
| Hydrogen Bond Donor Count | 3 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 1 |
| Heavy Atom Count | 12 |
| Complexity | 145 |
| Defined Atom Stereocenter Count | 0 |
| SMILES | [13CH]1=[13CH][13C](=[13CH][13C](=[13CH]1)[N+](=O)[O-])NN.Cl |
| InChi Key | BKOYKMLGFFASBG-BVNCJLROSA-N |
| InChi Code | InChI=1S/C6H7N3O2.ClH/c7-8-5-2-1-3-6(4-5)9(10)11;/h1-4,8H,7H2;1H/i1+1,2+1,3+1,4+1,5+1,6+1; |
| Chemical Name | (3-nitro(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)hydrazine;hydrochloride |
| 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
| ln Vitro | Drug compounds have included stable heavy isotopes of carbon, hydrogen, and other elements, mostly as quantitative tracers while the drugs were being developed. Because deuteration may have an effect on a drug's pharmacokinetics and metabolic properties, it is a cause for concern [1]. |
| References |
[1]. Impact of Deuterium Substitution on the Pharmacokinetics of Pharmaceuticals. Ann Pharmacother. 2019;53(2):211-216. |
Solubility Data
| Solubility (In Vitro) | DMSO: 50 mg/mL (255.68 mM) |
| Solubility (In Vivo) |
Solubility in Formulation 1: 1.25 mg/mL (6.39 mM) in 10% DMSO + 40% PEG300 + 5% Tween80 + 45% Saline (add these co-solvents sequentially from left to right, and one by one), suspension solution; with sonication. For example, if 1 mL of working solution is to be prepared, you can add 100 μL of 12.5 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: ≥ 1.25 mg/mL (6.39 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 12.5 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. (Please use freshly prepared in vivo formulations for optimal results.) |
| Preparing Stock Solutions | 1 mg | 5 mg | 10 mg | |
| 1 mM | 5.1135 mL | 25.5676 mL | 51.1352 mL | |
| 5 mM | 1.0227 mL | 5.1135 mL | 10.2270 mL | |
| 10 mM | 0.5114 mL | 2.5568 mL | 5.1135 mL |