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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. : | 29110-48-3 | MDL No. : | MFCD00798230 |
Formula : | C9H10Cl3N3O | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | - |
M.W : | 282.55 | Pubchem ID : | - |
Synonyms : |
Guanfacine (hydrochloride);Guanfacine Hydrochloride;Intuniv;Tenex;Guanfacine
|
Num. heavy atoms : | 16 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.11 |
Num. rotatable bonds : | 4 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 3.0 |
Molar Refractivity : | 67.31 |
TPSA : | 78.97 Ų |
GI absorption : | High |
BBB permeant : | No |
P-gp substrate : | No |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -5.87 cm/s |
Log Po/w (iLOGP) : | 0.0 |
Log Po/w (XLOGP3) : | 3.04 |
Log Po/w (WLOGP) : | 2.35 |
Log Po/w (MLOGP) : | 2.39 |
Log Po/w (SILICOS-IT) : | 1.88 |
Consensus Log Po/w : | 1.93 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -3.52 |
Solubility : | 0.0852 mg/ml ; 0.000302 mol/l |
Class : | Soluble |
Log S (Ali) : | -4.36 |
Solubility : | 0.0122 mg/ml ; 0.0000432 mol/l |
Class : | Moderately soluble |
Log S (SILICOS-IT) : | -3.77 |
Solubility : | 0.0474 mg/ml ; 0.000168 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 2.0 alert |
Leadlikeness : | 0.0 |
Synthetic accessibility : | 1.97 |
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 |
---|---|---|
15% | at 20℃; for 30 h; | A solution of methyl 2-(2,6-dichlorophenyl)acetate (75 mg, 0.26 mmol) in ethanol (3 mL) was added to a solution of guanidine hydrochloride (25 mg, 0.26 mmol) and sodium ethoxide (6.0 mg of sodium in 2 mL methanol). The resulting solution was stirred at room temp for 30 h. The reaction mixture was evaporated and extracted with chloroform/water. The organic layer was mixed with ethanolic solution to get product as hydrochloric salt. White Solid (15 mg, 15percent). 1H NMR (dmso-d6, 600 MHz) δ 12.18 (s, 1H), 8.40 (br s, 2H), 8.18 (br s, 2H), 7.51 (d, 2H, J=8.2 Hz), 7.38 (t, 1H, J=7.6 Hz), 4.13 (s, 2H). 13C NMR (150 MHz, dmso-d6) δ 170.91, 154.88, 135.92, 130.67, 130.58, 128.74, 39.34. ESI-HRMS Calc m/z for C9H10Cl2N3O 246.0195 (M+H)+, found 246.0200. HPLC 96.56percent purity tR=19.17 min. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
32.6 g | With hydrogenchloride In ethanol; water for 0.5 h; | The prepared guanfacine crude was dissolved in 700ml 95percent ethanol, the insoluble material was filtered off. Concentrated hydrochloric acid was added to the filtrate until pH = 1, stirring for 30 min. With a rotary evaporator, at 50 ° C, a vacuum of 0.085Mpa, 60percent solvent was concentrated to remove the remaining cooling To 30 ° C, crystallization 3 hours, filtered to give crude guanfacine hydrochloride Compound 53g;The guanfacine hydrochloride crude was dissolved in 550ml of 95percent ethanol, heated to reflux, filtered hot, the filtrate was cooled to 30 , crystallization 2Hour, filtered, dried at 105 for 5 hours to obtain a finished product 32.6 g. |