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CAS No. : | 304-20-1 | MDL No. : | MFCD00135998 |
Formula : | C8H9ClN4 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | ZUXNZUWOTSUBMN-UHFFFAOYSA-N |
M.W : | 196.64 | Pubchem ID : | 9351 |
Synonyms : |
Hydralazine (hydrochloride);1-Hydrazinophthalazine;Nepresol;mono-Hydrochloride, Hydralazine;Hydralazine chloride;Apresoline;Aiselazine;1-Hydrazinophthalazine hydrochloride;Hydralazine hydrochloride
|
Num. heavy atoms : | 13 |
Num. arom. heavy atoms : | 10 |
Fraction Csp3 : | 0.0 |
Num. rotatable bonds : | 1 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 2.0 |
Molar Refractivity : | 53.71 |
TPSA : | 63.83 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | Yes |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -6.22 cm/s |
Log Po/w (iLOGP) : | 0.0 |
Log Po/w (XLOGP3) : | 1.8 |
Log Po/w (WLOGP) : | 1.53 |
Log Po/w (MLOGP) : | 1.49 |
Log Po/w (SILICOS-IT) : | 0.43 |
Consensus Log Po/w : | 1.05 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.7 |
Solubility : | 0.396 mg/ml ; 0.00201 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.76 |
Solubility : | 0.342 mg/ml ; 0.00174 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -3.01 |
Solubility : | 0.193 mg/ml ; 0.000979 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.05 |
Signal Word: | Danger | Class: | 6.1 |
Precautionary Statements: | P201-P202-P264-P270-P281-P301+P310-P308+P313-P330-P405-P501 | UN#: | 2811 |
Hazard Statements: | H301-H351-H361 | 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 |
---|---|---|
65% | Stage #1: at 75℃; for 0.5 h; Stage #2: With hydrazine hydrate In ethanol; water at 60 - 70℃; for 2 h; Stage #3: With hydrogenchloride In ethanol; water |
Phthalazin-1(2H)-one (7 mmol) and POCl3 (56 mmol) were charged into a 100-mL, 3-necked flask and heated at 75°C for 30 min. After being cooled to room temperature, the mixture was poured into ice water and then added additional 10percent NaOH until the pH of the solution is 7.5. The solid was isolated by filtration and washed with 2 ml iced water. The resulting solid was dissolved in EtOH (6 ml), to which 50percent hydrazine hydrate (3 ml) was added. After stirring at 60-70°C for 2h, the pH value of the mixture was adjusted to 3 with 15percent hydrochloric acid. Then the mixture was cooled to 0-5°C. The solid was isolated by filtration, washed with iced EtOH (2 ml), and dried, giving the desired product (894 mg, 65percent yield). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
80% | With hydrogenchloride In water at 70 - 80℃; | C. Novel Preparation of Hydralazine Hydrochloride. Hydralazine free base (1 part by weight) was heated in 6 to 7 parts by volume of 15percent hydrochloric acid to a temperature of 70-80° C. The solution was filtered hot to remove traces of insoluble materials that were undesired by-products of the preceding step. Ethanol (6 to 7 parts by volume) was added to the filtrate. As the resulting solution cooled to ambient temperature and then further to 3-8° C., an off-white to pale yellow precipitate of the desired product, hydralazine hydrochloride, was obtained. Typical yields were 80-90percent. |
80% | With hydrogenchloride In water at 70 - 80℃; | C. Conventional Preparation of Hydralazine Hydrochloride. On warming in alcoholic or aqueous hydrochloric acid, hydralazine hydrochloride of melting point 273° C. (with decomposition) was obtained.; C. Novel Preparation of Hydralazine Hydrochloride. Hydralazine free base (1 part by weight) was heated in 6 to 7 parts by volume of 15percent hydrochloric acid to a temperature of 70-80° C. The solution was filtered hot to remove traces of insoluble materials that were undesired by-products of the preceding step. Ethanol (6 to 7 parts by volume) was added to the filtrate. As the resulting solution cooled to ambient temperature and then further to 3-8° C., an off-white to pale yellow precipitate of the desired product, hydralazine hydrochloride, was obtained. Typical yields were 80-90percent. D. Recrystallization of Hydralazine Hydrochloride. A single necked, round-bottom flask was charged with 1 part by weight of hydralazine hydrochloride (from the preceding step) and 6 parts (by volume) of 1percent hydrochloric acid. The solution was stirred and heated to dissolve the solid, and then filtered hot, if necessary, to remove traces of colored insoluble by-products. Ethanol (6 parts by volume) was added to the hot (filtered) solution. As the resulting solution cooled, an off-white precipitate of purified hydralazine hydrochloride formed. The recrystallized, purified product was isolated by filtration and washed with fresh, cold ethanol. The desired product, pharmaceutical quality hydralazine hydrochloride, containing I ss than 0.5percent by weight of undesired by-products, less than 5 ppm of trace metals, and no detectable residual hydrazine, was obtained in 85-100percent yield. Melting point: 273.9-274.3° C. HPLC Chromatogram: FIG. 6. NMR Spectrum (DMSO) 3.45(s), 8.15 (t), 8.25 (t) and 9.7 (s) ppm. |
65% | With hydrogenchloride In water at 70 - 80℃; for 0.25 h; | EXAMPLE 3 (COMPARATIVE); Preparation of Hydralazine Hydrochloride; Again according to the disclosure in the '397 application, hydralazine free base 25 g (1 part by weight) was heated in 165 mL (6 to 7 parts by volume) of 15percent hydrochloric acid to a temperature of 70-80° C. The solution was filtered hot to remove traces of insoluble materials that were undesired by-products of the preceding step. One hundred sixty five milliliters of ethanol (6 to 7 parts by volume) was added to the filtrate. As the resulting solution cooled to 25° (ambient temperature) and then further cooled to 3-8° C., a pale yellow precipitate of the desired product, hydralazine hydrochloride, solidified. The obtained yield is 65percent (the reported yields in the '397 application were 80-90percent). EXAMPLE 8; Preparation of Hydralazine Hydrochloride; Hydralazine free base 45 g (prepared by the process of example 7A) was dissolved in 1125 mL of methanol, 5 g activated carbon was added, and the mixture stirred for about 30 min. The carbon was removed by filtration and the clear filtrate was collected and then purged with HCl gas for about 15 min. The resultant reaction mass is cooled to 0 to 5° C., the precipitated off-white hydralazine hydrochloride was filtered, and then washed with cold methanol. |