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CAS No. : | 20248-64-0 | MDL No. : | MFCD00456308 |
Formula : | C6H6Cl2N2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | N/A |
M.W : | 177.03 g/mol | Pubchem ID : | - |
Synonyms : |
|
Num. heavy atoms : | 10 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.0 |
Num. rotatable bonds : | 0 |
Num. H-bond acceptors : | 0.0 |
Num. H-bond donors : | 2.0 |
Molar Refractivity : | 45.27 |
TPSA : | 52.04 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) : | -5.69 cm/s |
Log Po/w (iLOGP) : | 1.42 |
Log Po/w (XLOGP3) : | 2.38 |
Log Po/w (WLOGP) : | 2.17 |
Log Po/w (MLOGP) : | 2.02 |
Log Po/w (SILICOS-IT) : | 1.7 |
Consensus Log Po/w : | 1.94 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.88 |
Solubility : | 0.233 mg/ml ; 0.00132 mol/l |
Class : | Soluble |
Log S (Ali) : | -3.11 |
Solubility : | 0.136 mg/ml ; 0.00077 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -2.91 |
Solubility : | 0.218 mg/ml ; 0.00123 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.62 |
Signal Word: | Warning | Class: | |
Precautionary Statements: | P261-P280-P301+P312-P302+P352-P305+P351+P338 | UN#: | |
Hazard Statements: | H302-H315-H319-H335 | Packing Group: | |
GHS Pictogram: |
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* 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 triethylamine; In N-methyl-acetamide; water; ethyl acetate; | b. Diethyl (4,6-dichloro-m-phenylene)dioxamate To a solution of 31.9 gm. (0.18 mole) of 1,3-diamino-4,6-dichlorobenzene in 75 ml. of dry dimethylformamide is added 300 ml. of dry ethyl acetate and 43.6 gm. (0.432 mole) of triethylamine. The resulting solution is cooled to 0 in an ice-bath. To the stirred solution is added dropwise 59.0 gm. (0.432 mole) of ethyl oxalyl chloride, keeping the temperature below 15. The mixture is stirred in the ice-bath for 1 hour and then allowed to stand at room temperature for 48 hours. Most of the solvents are removed by distillation under reduced pressure. The residue is poured into 1 liter of cold water. The precipitate is removed by filtration and recrystallized from ethanol. There is obtained 55.3 gm. (81%) of long colorless needles melting at 124-5. Analysis Calc'd. for: C14 H14 Cl2 N2 O6 C, 44.58; H, 3.74; Cl, 18.80; N, 7.43. Found: C, 44.67; H, 3.75; Cl, 18.90; N, 7.74. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
In N,N-dimethyl-formamide; at 150℃; for 72.0h; | Preparation of B-5a:A solution of 2,4-dichloro-5-amino-aniline (4.1 g, 23.2 mmol) in DMF (50 mL) is combined with potassium-ethylxanthogenate and stirred for 3 days at 150 0C. After cooling to RT the mixture is diluted with ice water and acidified with aqueous HCl. The precipitate is filtered off and dried in vacuo until a constant weight is obtained. The title compound is used in the next reaction without further purification (HPLC tRet = 3.9 min; MS [M+H]+: m/z = 261). |
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