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Type | HazMat fee for 500 gram (Estimated) |
Excepted Quantity | USD 0.00 |
Limited Quantity | USD 15-60 |
Inaccessible (Haz class 6.1), Domestic | USD 80+ |
Inaccessible (Haz class 6.1), International | USD 150+ |
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Accessible (Haz class 3, 4, 5 or 8), International | USD 200+ |
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CAS No. : | 117174-84-2 | MDL No. : | MFCD00060443 |
Formula : | C8H9ClN2S | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | WOUSOFAZMILXJW-UHFFFAOYSA-N |
M.W : | 200.69 | Pubchem ID : | 2757701 |
Synonyms : |
|
Num. heavy atoms : | 12 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.12 |
Num. rotatable bonds : | 2 |
Num. H-bond acceptors : | 0.0 |
Num. H-bond donors : | 2.0 |
Molar Refractivity : | 56.22 |
TPSA : | 70.14 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | Yes |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | Yes |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -5.59 cm/s |
Log Po/w (iLOGP) : | 2.06 |
Log Po/w (XLOGP3) : | 2.72 |
Log Po/w (WLOGP) : | 2.11 |
Log Po/w (MLOGP) : | 2.11 |
Log Po/w (SILICOS-IT) : | 2.75 |
Consensus Log Po/w : | 2.35 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -3.04 |
Solubility : | 0.185 mg/ml ; 0.000921 mol/l |
Class : | Soluble |
Log S (Ali) : | -3.85 |
Solubility : | 0.0286 mg/ml ; 0.000142 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -3.25 |
Solubility : | 0.113 mg/ml ; 0.000562 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.55 |
Signal Word: | Danger | Class: | 6.1 |
Precautionary Statements: | P501-P270-P264-P301+P310+P330-P405 | UN#: | 2811 |
Hazard Statements: | H301 | Packing Group: | Ⅲ |
GHS Pictogram: |
* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
In methanol; at 20℃; for 4.0h; | Step 2: l-(3-Chloro-4-methyl-phenyl)-2-methyl-isothiourea Hydroiodide; To a slurry of 3-chloro-4-methyl-phenyl)-thiourea (2.1 gm, 10.46 mmol) in MeOH (15 mL) was added methyl iodide (2.5 mL, 40 mmol) and the mixture was stirred at rt for 4 h. The reaction mixture was concentrated to dryness and to the residue, a small portion of dichloromethane was added and the volatiles removed in vacuo. This process was repeated twice more to provide a tan foam which was dried in a vacuum oven overnight to give 3.5 gm (98% yield) of crude (2x). l-(3-chloro-4-methyl- phenyl)-2-methyl-isothiourea hydroiodide. This material was found to be highly hygroscopic and was stored in a desiccator for further use. LCMS: MH = 215. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
96% | With ammonia; In methanol; acetonitrile; at 20℃; for 2.0h; | 5.33 N-(3-Chloro-4-methyl-phenyl)-N'-[2-(2,6-dioxo-piperidin-3-yl)-l-oxo-2,3- dihvdro-lH-isoindol-5-ylmethyll-guanidine Hydrochloride; Step 1: 3-Chloro-4-methyl-phenyl)-thiourea; To a solution of 2-chloro-4-isothiocyanato- 1 -methyl-benzene (2 gm, 10.89 mmol) in dry acetonitrile (10 mL) was added a solution OfNH3 in MeOH (2 N, 6 mL) and the mixture was stirred at rt for 2 h. Water was added to the reaction mixture causing the a precipitate to form. The reaction slurry was concentrated in vacuo to -1/4 the volume and the white solid was collected by filtration and dried in a vacuum oven to give 2.1 gm (96% yield) of 3-chloro-4-methyl-phenyl)-thiourea as a white solid that was used without further purification. LCMS: MH = 201. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
82% | General procedure: Na (2.5 equiv) was slowly dissolved in 25 mL of anhydrous ethanolunder argon. N-substituted thiourea (1.2 equiv) was added to the ethoxidesolution. The reaction mixture was heated at refluxed for 10 min,then diethyl malonate (1.0 equiv) was added, and refluxing was continuedovernight. After cooling to room temperature, the mixture was filtered. The residue was dissolved with water. Concentrated HCl wasthen used to adjust pH value to 1-2. During this process, a precipitatewas formed. The acidified product was filtered off and washed withwater before drying to give the desired product (yield 60-85%) whichwas submitted to the following step without further purification. |
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