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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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CAS No. : | 5856-77-9 | MDL No. : | MFCD03093071 |
Formula : | C6H11ClO | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | LDJUYMIFFNTKOI-UHFFFAOYSA-N |
M.W : | 134.60 | Pubchem ID : | 79958 |
Synonyms : |
|
Num. heavy atoms : | 8 |
Num. arom. heavy atoms : | 0 |
Fraction Csp3 : | 0.83 |
Num. rotatable bonds : | 2 |
Num. H-bond acceptors : | 1.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 35.69 |
TPSA : | 17.07 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -5.32 cm/s |
Log Po/w (iLOGP) : | 2.04 |
Log Po/w (XLOGP3) : | 2.53 |
Log Po/w (WLOGP) : | 2.19 |
Log Po/w (MLOGP) : | 1.74 |
Log Po/w (SILICOS-IT) : | 1.72 |
Consensus Log Po/w : | 2.04 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 2.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.14 |
Solubility : | 0.983 mg/ml ; 0.0073 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.54 |
Solubility : | 0.393 mg/ml ; 0.00292 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -2.03 |
Solubility : | 1.26 mg/ml ; 0.0094 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.38 |
Signal Word: | Danger | Class: | 8,3 |
Precautionary Statements: | P210-P233-P234-P240-P241+P242+P243-P260-P264-P280-P301+P330+P331+P310-P303+P361+P353+P310+P363-P304+P340+P310-P305+P351+P338+P310-P370+P378-P390-P403+P235-P405-P406-P501 | UN#: | 2920 |
Hazard Statements: | H225-H290-H314 | Packing Group: | Ⅱ |
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 |
---|---|---|
98.4% | Stage #1: at 10℃; for 0.25 h; Stage #2: With ammonia In dichloromethane at 0 - 65℃; for 1.8 h; |
To the reaction vessel was added 40g of 2,2-dimethyl butyryl chloride, and then to the reaction vessel was added dropwise 250ml of dichloromethane, stirred for 15min,After the end of the stirring to the outer jacket of the reactor by adding 15percent ice brine cooling cooling treatment, when the temperature in the reaction vessel was cooled to 10 ° C, the reaction vessel was added 25g of 3-mercapto propionic acid, stirring was continued The temperature is lowered so that 2,2-dimethylbutyryl chloride reacts with 3-mercaptopropionate A to produce methyl α-dimethylbutyryl-S-propionate and hydrogen chloride.When the material in the reaction kettle was cooled to 0 ° C, ammonia gas was introduced into the reaction vessel until the pH in the reaction vessel was 7,Ammonia was stopped, heated to 65 ° C and held for 1.8 h,So that ammonia and hydrogen chloride generated by the reaction, ammonium chloride generated to promote the progress of the reaction until the reaction is completed, the reaction vessel was added 100ml of water,After the addition and stirring 30min, making the reaction of hydrogen chloride fully dissolved in water, and then allowed to stand 4.5h, making the dissolved liquid layering.After the liquid is layered, an aqueous layer and an organic layer are obtained, and the aqueous layer is an aqueous solution of ammonium chloride. The aqueous layer of the aqueous layer is directly transferred or collected by an iron drum to recover the ammonium chloride, and the methylene chloride is recovered by distillation to obtain 55 g Of the crude product, and the recovered methylene chloride solution was recycled,55 g of the crude product was dissolved by heating in 300 ml of ethanol, decolored with activated charcoal, concentrated to 5 ° C and held for 2 h to give 52 g of a mixture, 52 g of the mixture was filtered and washed with 78 g of methylene chloride and finally 48.8 g of product was obtained by drying. The yield of methyl α-dimethylbutyryl-S-propionate was 98.4percent with a purity of more than 99.0percent. |
80% | With N-ethyl-N,N-diisopropylamine In Isopropyl acetate at 2 - 25℃; for 2.16 h; | Example 1 Preparation of Methyl 3-(2,2-Dimethylbutanoylthio)propionate (0117) A solution of N,N-diisopropylethylamine (19.9 mL, 120 mmol) and methyl 3-mercaptopropanoate (7.21 60 mmol) in isopropyl acetate (i-PrOAc, 100 mL) was cooled to an internal temperature of 2° C. (brine ice bath). To this vigorously stirred solution was added 2,2-dimethylbutanoyl chloride (8.1 g, 60 mmol) dropwise over 10 min. The resulting suspension was then stirred at 25° C. for 2 h. The reaction was monitored by checking the disappearance of methyl 3-mercaptopropanoate using thin-layer chromatography (TLC) on silica plates. Spots were stained with iodine (eluent: 5percent EtOAc/heptane; Rf of methyl 3-mercaptopropanoate: 0.20). The reaction was then quenched by addition of saturated ammonium chloride (100 mL) followed by i-PrOAc (100 mL) and the resultant mixture was stirred until all solid dissolved. The phases were separated and the organic phase was washed successively with 1percent aqueous hydrochloric acid (100 mL) and then water (2×50 mL). The organic phase was then dried over sodium sulfate, filtered, and concentrated under reduced pressure (45° C. bath, 50 mm Hg) to obtain a crude mixture as a pale yellow liquid. The crude mixture was subjected to column chromatography over silica gel using a heptane to 2percent EtOAc:heptane gradient. Fractions comprising the pure product were combined and concentrated to afford 10.5 g (80percent) of methyl 3-(2,2-dimethylbutanoylthio)propionate. |