Physicochemical Properties
| Molecular Formula | C12H17NO4 |
| Molecular Weight | 239.2677 |
| Exact Mass | 239.115 |
| CAS # | 6014-30-8 |
| Related CAS # | Methyldopate hydrochloride;2508-79-4 |
| PubChem CID | 17277 |
| Appearance | Light brown to brown solid powder |
| Density | 1.2±0.1 g/cm3 |
| Boiling Point | 398.0±37.0 °C at 760 mmHg |
| Flash Point | 194.5±26.5 °C |
| Vapour Pressure | 0.0±1.0 mmHg at 25°C |
| Index of Refraction | 1.573 |
| LogP | 0.81 |
| Hydrogen Bond Donor Count | 3 |
| Hydrogen Bond Acceptor Count | 5 |
| Rotatable Bond Count | 5 |
| Heavy Atom Count | 17 |
| Complexity | 271 |
| Defined Atom Stereocenter Count | 1 |
| SMILES | CCOC(=O)[C@](C)(CC1=CC(=C(C=C1)O)O)N |
| InChi Key | SVEBYYWCXTVYCR-LBPRGKRZSA-N |
| InChi Code | InChI=1S/C12H17NO4/c1-3-17-11(16)12(2,13)7-8-4-5-9(14)10(15)6-8/h4-6,14-15H,3,7,13H2,1-2H3/t12-/m0/s1 |
| Chemical Name | ethyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)-2-methylpropanoate |
| 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
| ln Vivo | Methyldopa is degraded to methyldopa in the body [2]. |
| References |
[1]. Metabolic disposition and cardiovascular effects of methyldopate in unanesthetized rhesus monkeys. J Pharmacol Exp Ther. 1975 Oct;195(1):151-8. [2]. Determination of alpha-methyldopa and methyldopate in human breast milk and plasma by ion-exchange chromatography using electrochemical detection. J Chromatogr. 1982 Jun 11;230(1):162-7. |
| Additional Infomation |
Alpha-methyl-L-dopa ethyl ester is the ethyl ester of alpha-methyl-L-dopa. It has a role as an alpha-adrenergic agonist and an antihypertensive agent. It is a member of amphetamines and an ethyl ester. It is functionally related to an alpha-methyl-L-dopa. An alpha-2 adrenergic agonist that has both central and peripheral nervous system effects. Its primary clinical use is as an antihypertensive agent. |
Solubility Data
| Solubility (In Vitro) | DMSO : ~100 mg/mL (~417.94 mM) |
| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 2.5 mg/mL (10.45 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 25.0 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: ≥ 2.5 mg/mL (10.45 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 25.0 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. Solubility in Formulation 3: ≥ 2.5 mg/mL (10.45 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 25.0 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 | 4.1794 mL | 20.8969 mL | 41.7938 mL | |
| 5 mM | 0.8359 mL | 4.1794 mL | 8.3588 mL | |
| 10 mM | 0.4179 mL | 2.0897 mL | 4.1794 mL |