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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+ |
Accessible (Haz class 3, 4, 5 or 8), Domestic | USD 100+ |
Accessible (Haz class 3, 4, 5 or 8), International | USD 200+ |
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CAS No. : | 61727-34-2 | MDL No. : | MFCD11977460 |
Formula : | C9H11ClN2O2S | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | NJCDAOMVXVONIU-UHFFFAOYSA-N |
M.W : | 246.71 | Pubchem ID : | 295792 |
Synonyms : |
|
Num. heavy atoms : | 15 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.44 |
Num. rotatable bonds : | 5 |
Num. H-bond acceptors : | 4.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 59.44 |
TPSA : | 77.38 Ų |
GI absorption : | High |
BBB permeant : | No |
P-gp substrate : | No |
CYP1A2 inhibitor : | Yes |
CYP2C19 inhibitor : | Yes |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -6.27 cm/s |
Log Po/w (iLOGP) : | 2.27 |
Log Po/w (XLOGP3) : | 2.16 |
Log Po/w (WLOGP) : | 1.96 |
Log Po/w (MLOGP) : | 1.1 |
Log Po/w (SILICOS-IT) : | 2.61 |
Consensus Log Po/w : | 2.02 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.7 |
Solubility : | 0.496 mg/ml ; 0.00201 mol/l |
Class : | Soluble |
Log S (Ali) : | -3.42 |
Solubility : | 0.0943 mg/ml ; 0.000382 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -3.66 |
Solubility : | 0.0542 mg/ml ; 0.00022 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.2 |
Signal Word: | Danger | Class: | 6.1 |
Precautionary Statements: | P264-P270-P301+P310+P330-P405-P501 | 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 |
---|---|---|
95.5% | for 4 h; Reflux | Step 3: Ethyl [4-chl oro-2-(methylthio)pyrimidin-5-yl 1 acetate; A mixture of ethyl [2-(methylthio)-4-oxo-1,4-dihydropyrimidin-5-yl]acetate (28.8 g, 0.128 mol) in POCl3 (240 mL) was refluxed for 4 hours and then concentrated under reduced pressure. The residue was twice re-evaporated with benzene and purified by column chromatography on silica gel (ethyl acetate-hexanes, 1 :3) to afford ethyl [4-chloro-2-(methylthio)pyrimidin-5-yl]acetate (29.72 g, 95.5percent yield).1HNMR (400 MHz, CDCl3) δ: 8.32 (s, 1 H), 4.13 (q, J- 5.7 Hz, 2 H), 3.62 (s, 2 H), 2.52 (s, 3 H), 1.21 (t, J= 5.7, 3 H). |
94% | for 4 h; Reflux | A mixture of 120 (28.8 g, 0.128 mol) in phosphoryl chloride (240 mL) is stirred under refiux for 4 hours After cooling to room temperature, the mixture is concentrated, coevaporated with benzene twice, and purified by silica gel column chromatography (EA:hexanes = 1:3) to give 121 as a yellow oil (29.7 g, 94percent yield). (MS: [M+Hj1 247.1) |
93% | for 2 h; Reflux | General procedure: A mixture of compound 1 (X = H, Me, Ph, SMe; Y = H,R1 = Et) and phosphoryl chloride was refluxed for 2 h.Phosphoryl chloride was then evaporated. Dichloromethane(DCM) and water was added to the dark oilyresidue. It was cooled to 5–10 C and ammonium hydroxidesolution was added until pH 9–10. The layers wereseparated and the aqueous layer was extracted with DCM.The combined organic layer was washed with aqueousNaHCO3 solution (10 percent) and brine. It was dried andevaporated to give compounds 7 |
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