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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. : | 73218-79-8 | MDL No. : | MFCD00135922 |
Formula : | C9H11Cl3N4 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | OTQYGBJVDRBCHC-UHFFFAOYSA-N |
M.W : | 281.57 | Pubchem ID : | 51763 |
Synonyms : |
ALO 2145;Apraclonidine (hydrochloride);AL0 2145;Apraclonidine hydrochloride
|
Num. heavy atoms : | 16 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.22 |
Num. rotatable bonds : | 2 |
Num. H-bond acceptors : | 1.0 |
Num. H-bond donors : | 3.0 |
Molar Refractivity : | 78.36 |
TPSA : | 62.44 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | Yes |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -6.83 cm/s |
Log Po/w (iLOGP) : | 0.0 |
Log Po/w (XLOGP3) : | 1.67 |
Log Po/w (WLOGP) : | 1.8 |
Log Po/w (MLOGP) : | 2.21 |
Log Po/w (SILICOS-IT) : | 2.35 |
Consensus Log Po/w : | 1.61 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.78 |
Solubility : | 0.464 mg/ml ; 0.00165 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.6 |
Solubility : | 0.715 mg/ml ; 0.00254 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -4.24 |
Solubility : | 0.0161 mg/ml ; 0.0000571 mol/l |
Class : | Moderately soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 0.0 |
Synthetic accessibility : | 2.96 |
Signal Word: | Danger | Class: | 6.1 |
Precautionary Statements: | P261-P280-P301+P310-P311 | UN#: | 2811 |
Hazard Statements: | H301+H311+H331 | 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 |
---|---|---|
72.1% | With hydrogenchloride In methanol for 2 h; Reflux | 2- (2 ', 6'-Dichloro-4'-nitroanilino)-2-imidazoline27.4 g (0.1 mol),Hydrazine hydrate 11.8g (0.2mol),Added methanol 200mL, 5percent palladium carbon 0.3g,Plus heating reaction mixture was stirred for 2h,Cool, hot filtered.The filtrate was added hydrochloric acid 10mL, heated to reflux for 2 hours,Chilled to give a white solid Apraclonidine hydrochloride 20.2, yield 72.1percent |