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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. : | 17289-30-4 | MDL No. : | MFCD10697625 |
Formula : | C5H8Cl2N2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | UFWPWAYADRYSBA-UHFFFAOYSA-N |
M.W : | 167.04 | Pubchem ID : | 12147487 |
Synonyms : |
|
Num. heavy atoms : | 9 |
Num. arom. heavy atoms : | 5 |
Fraction Csp3 : | 0.4 |
Num. rotatable bonds : | 1 |
Num. H-bond acceptors : | 1.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 40.22 |
TPSA : | 17.82 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) : | -6.44 cm/s |
Log Po/w (iLOGP) : | 0.0 |
Log Po/w (XLOGP3) : | 1.24 |
Log Po/w (WLOGP) : | 1.81 |
Log Po/w (MLOGP) : | 0.67 |
Log Po/w (SILICOS-IT) : | 1.31 |
Consensus Log Po/w : | 1.01 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.0 |
Solubility : | 1.66 mg/ml ; 0.00996 mol/l |
Class : | Soluble |
Log S (Ali) : | -1.21 |
Solubility : | 10.2 mg/ml ; 0.0614 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -1.78 |
Solubility : | 2.77 mg/ml ; 0.0166 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.57 |
Signal Word: | Danger | Class: | 8 |
Precautionary Statements: | P264-P270-P280-P301+P312+P330-P305+P351+P338+P310-P501 | UN#: | 3261 |
Hazard Statements: | H302-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 |
---|---|---|
53.81% | With thionyl chloride In dichloromethane at 0 - 20℃; Heating / reflux | To a solution of intermediate 1 (5g, 44.64 [MMOL)] in CH2CI2 [(10 MI)] at [0°C] was added dropwise thionyl chloride (50 [ML)] and then the mixture was stirred at room temperature overnight and then under reflux for 3 hours and then concentrated under reduced pressure. The residue was treated with diethyl oxide and the resulting precipitate was filtered and dried. The title compound was obtained as a brown solid [(4G,] 53. 80percent); 1HNMR (300 MHz, [DS-DMSO, PPM). S] : 9.25 (s , 1H), 7.8 (s, 1H), 4.95 (s, 2H), 3.9 (s, 3H). |
53.81% | With thionyl chloride In dichloromethane at 20℃; for 3 h; | To a solution of intermediate 22 (5g, 44.64 [MMOL)] in [CH2CI2] (10 ml) at [0°C] was added dropwise thionyl chloride (50 mi) and then the mixture was stirred at room temperature overnight and then at reflux for 3 hours. The mixture was concentrated under reduced pressure, and diethyl ether added. The resulting precipitate was filtered and dried to give the title product as a brown solid (4g, 53. [81percent) ;APOS;H] NMR (300 MHz, [D6-DMSO)] [] ppm: 9.25 (s, [1 H),] 7.8 (s, 1H), 4. 95 (s, 2H), 3.9 (s, 3H). |
53.81% | With thionyl chloride In dichloromethane at 0 - 20℃; Heating / reflux | To a solution of intermediate 6 (5g, 44.64 [MMOL)] in CH2CI2 (10 ml) at [0°C] was added dropwise thionyl chloride (50 mi) and the mixture was stirred at room temperature overnight and then at reflux for 3 hours. The mixture was concentrated under reduced pressure and the residue taken up in diethyl ether to give a precipitate. The precipitate was filtered and dried to give the title compound [(4G,] 53. [81 percent) ;APOS;H] NMR (300 MHz, [DMSO-D6)] [6] ppm : 9.25 (s, [1 H),] 7.8 (s, [1 H),] 4.95 (s, 2H), 3.9 (s, [3H).] |
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