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CAS No. : | 4535-87-9 | MDL No. : | MFCD00050518 |
Formula : | C4H11Cl2N | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | ZNPQLXDWQPMSMR-UHFFFAOYSA-N |
M.W : | 144.04 | Pubchem ID : | 13014036 |
Synonyms : |
|
Num. heavy atoms : | 7 |
Num. arom. heavy atoms : | 0 |
Fraction Csp3 : | 1.0 |
Num. rotatable bonds : | 3 |
Num. H-bond acceptors : | 1.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 35.9 |
TPSA : | 12.03 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) : | -6.07 cm/s |
Log Po/w (iLOGP) : | 0.0 |
Log Po/w (XLOGP3) : | 1.56 |
Log Po/w (WLOGP) : | 1.64 |
Log Po/w (MLOGP) : | 1.53 |
Log Po/w (SILICOS-IT) : | 0.93 |
Consensus Log Po/w : | 1.13 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 3.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -1.52 |
Solubility : | 4.37 mg/ml ; 0.0303 mol/l |
Class : | Very soluble |
Log S (Ali) : | -1.42 |
Solubility : | 5.44 mg/ml ; 0.0378 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -2.08 |
Solubility : | 1.19 mg/ml ; 0.00828 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.58 |
Signal Word: | Warning | Class: | |
Precautionary Statements: | P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P305+P351+P338-P330-P332+P313-P337+P313-P362-P403+P233-P405-P501 | UN#: | |
Hazard Statements: | H302-H315-H319-H335 | Packing Group: | |
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 |
---|---|---|
With thionyl chloride; In toluene; | 1. A total of 22 parts 2-(ethylamino)ethanol was added to 75 parts toluene and the solution was cooled to -10 C. Then a solution of 33 parts thionyl chloride in 25 parts toluene was slowly added with agitation over 2.5 hours while maintaining the temperature at below -10 C. The mixture was brought to a temperature of about 100 C. and 100 parts toluene were added. The mixture was agitated for 1 hour, cooled to 82 C., and maintained at 82 C. for 3 hours and then cooled to 24 C. N-(2-Chloroethyl)ethylamine hydrochloride was recovered by filtration and washed with toluene. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
In water; | C. Preparation of N-(Ethyl)-N-(2-chloroethyl)aminomethylphosphonic Acid (Zwitterion Reagents C-1 and C-2) The procedure described in Preparation A was followed except that 36 and 72 parts of <strong>[4535-87-9]N-(2-chloroethyl)ethylamine hydrochloride</strong> were used to prepare C-1 and C-2, respectively. Then 75 parts water were added and the pH adjusted to 1.5. | |
In water; | C. Preparation of N-(Ethyl)-N-(2-chloroethyl)aminomethylphosphonic Acid (Zwitterion Reagents C-1 and C-2) The procedure described in Preparation A was followed except that 36 parts and 72 parts of <strong>[4535-87-9]N-(2-chloroethyl)ethylamine hydrochloride</strong> were used to prepare Reagents C-1 and C-2, respectively. Then 75 parts water were added and the pH adjusted to 1.5. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
28.51% | With potassium carbonate; potassium iodide; In acetonitrile; at 60.0℃; | Dissolve 2.0 g of ginkgolide K in 50 mL of acetonitrile.0.85 g of ethylaminochloroethane hydrochloride (1.2 eq) are added in sequence,6.81 g of potassium carbonate (10 eq) and 0.82 g of KI catalyst were reacted at 60 C. until the reaction of the raw material ginkgo lactone K was completed. Cooled to room temperature, filtered and the filtrate was evaporated to a pale yellow solid. Purification by column chromatography (V petroleum ether: V ethyl acetate = 2:1) gave a white solidBody 0.67 g GK-6, yield 28.51%. HPLC purity 99.17%. |