Physicochemical Properties
| Molecular Formula | C21H24N2OCL2.HCL |
| Molecular Weight | 427.795 |
| Exact Mass | 426.103 |
| Elemental Analysis | C, 58.96; H, 5.89; Cl, 24.86; N, 6.55; O, 3.74 |
| CAS # | 115199-84-3 |
| Related CAS # | 116508-24-8;115199-84-3 (HCl);136328-89-7 (R-isomer);159531-32-5 (racemic); |
| PubChem CID | 3082717 |
| Appearance | White to off-white solid powder |
| Boiling Point | 532.8ºC at 760mmHg |
| Flash Point | 276ºC |
| Vapour Pressure | 1.97E-11mmHg at 25°C |
| LogP | 5.571 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 6 |
| Heavy Atom Count | 27 |
| Complexity | 449 |
| Defined Atom Stereocenter Count | 1 |
| SMILES | Cl.ClC1C=CC(CC(N([C@@H](C2C=CC=CC=2)CN2CCCC2)C)=O)=CC=1Cl |
| InChi Key | VFLWVWZSDBTGQJ-VEIFNGETSA-N |
| InChi Code | InChI=1S/C21H24Cl2N2O.ClH/c1-24(21(26)14-16-9-10-18(22)19(23)13-16)20(15-25-11-5-6-12-25)17-7-3-2-4-8-17;/h2-4,7-10,13,20H,5-6,11-12,14-15H2,1H3;1H/t20-;/m1./s1 |
| Chemical Name | 2-(3,4-dichlorophenyl)-N-methyl-N-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]acetamide;hydrochloride |
| Synonyms | ICI-199441 HCl; ICI 199441 HCl; ICI199441 HCl; ICI-199441 Hydrochloride; ICI 199441 Hydrochloride; ICI199441 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 |
| 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 | When ICI 199441 (Wistar rats, 0.1 mg/kg intravenously, once) is given 15 minutes before to ischemia, it has strong antiarrhythmic effects [1]. |
| References |
[1]. Prospects of Using of κ-Opioid Receptor Agonists U-50,488 and ICI 199,441 for Improving Heart Resistance to Ischemia/Reperfusion. Bull Exp Biol Med. 2015;159(6):718-721. |
| Additional Infomation | See also: Ici-199441 (annotation moved to). |
Solubility Data
| Solubility (In Vitro) | DMSO : ~250 mg/mL (~584.39 mM) |
| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 2.08 mg/mL (4.86 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 (4.86 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 (4.86 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 | 2.3375 mL | 11.6877 mL | 23.3754 mL | |
| 5 mM | 0.4675 mL | 2.3375 mL | 4.6751 mL | |
| 10 mM | 0.2338 mL | 1.1688 mL | 2.3375 mL |