 Chemical Structure.png)
Physicochemical Properties
| Molecular Formula | C6H7N3O4 |
| Molecular Weight | 185.14 |
| Exact Mass | 185.044 |
| CAS # | 1010-93-1 |
| PubChem CID | 115249 |
| Appearance | White to off-white solid powder |
| Density | 1.6g/cm3 |
| Boiling Point | 475.9ºC at 760mmHg |
| Flash Point | 241.6ºC |
| Vapour Pressure | 7.28E-10mmHg at 25°C |
| Index of Refraction | 1.646 |
| LogP | 0.707 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 5 |
| Rotatable Bond Count | 2 |
| Heavy Atom Count | 13 |
| Complexity | 226 |
| Defined Atom Stereocenter Count | 0 |
| SMILES | CC1=NC=C([N+]([O-])=O)N1CC(O)=O |
| InChi Key | RVEGZXNRNWUYKI-UHFFFAOYSA-N |
| InChi Code | InChI=1S/C6H7N3O4/c1-4-7-2-5(9(12)13)8(4)3-6(10)11/h2H,3H2,1H3,(H,10,11) |
| Chemical Name | 2-(2-methyl-5-nitroimidazol-1-yl)acetic 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 |
| 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 | Amebae |
| References |
[1]. M Chacko, et al. Studies on the Possible Mutagenic Action of Metronidazole. Indian J Exp Biol. 1987 Apr;25(4):240-3. [2]. M D Mudry, et al. Mutagenic Bioassay of Certain Pharmacological Drugs: III. Metronidazole (MTZ). Mutat Res. 1994 Mar 1;305(2):127-32. [3]. In Schaechter, M.; Engleberg, N. C.; DiRita, V. J. et al. Schaechter's Mechanisms of Microbial Disease. Hagerstown, MD: Lippincott Williams & Wilkins. p. 28. |
| Additional Infomation | 1-Carboxymethylmetronidazole is an organonitrogen compound and an organooxygen compound. It is functionally related to an alpha-amino acid. |
Solubility Data
| Solubility (In Vitro) | DMSO : 250 mg/mL (1350.33 mM) |
| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 2.08 mg/mL (11.23 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 20.8 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: ≥ 2.08 mg/mL (11.23 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 20.8 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: ≥ 2.08 mg/mL (11.23 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 20.8 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 | 5.4013 mL | 27.0066 mL | 54.0132 mL | |
| 5 mM | 1.0803 mL | 5.4013 mL | 10.8026 mL | |
| 10 mM | 0.5401 mL | 2.7007 mL | 5.4013 mL |