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CAS No. : | 20103-09-7 | MDL No. : | MFCD00007902 |
Formula : | C6H6Cl2N2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | QAYVHDDEMLNVMO-UHFFFAOYSA-N |
M.W : | 177.03 | Pubchem ID : | 29949 |
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) : | 1.47 |
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 : | 1.95 |
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 : | 1.2 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302-H315-H319-H335 | Packing Group: | N/A |
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 |
---|---|---|
96% | With sodium hydroxide; hydrazine hydrate In water | EXAMPLE 2 A reaction vessel was charged with 200 g of water, 41.4 g of pulverized 2,5-dichloro-p-nitroaniline, 6 g of sodium hydroxide, 0.3 g of 1,4-naphthoquinone and 25 g of an 80percent solution of hydrazine hydrate in water. The contents of the vessel were agitated at 85° to 95° C. for 9 hours to complete the reaction. The reaction product was filtered, washed with water and dried to give 34.0 of 2,5-dichloro-p-phenylenediamine. Yield: 96percent Purity determined by G.C. analysis: 99.6percent |
91% | With sodium hydroxide; hydrazine hydrate In water | EXAMPLE 1 A reaction vessel was charged with 60 g of isopropyl alcohol, 50 g of water, 41.4 g of 2,5-dichloro-p-nitroaniline, 6 g of sodium hydroxide and 0.3 g of 1,4-naphthoquinone. The temperature of the mixture was controlled to be 75° to 80° C., and 22 g of an 80percent solution of hydrazine hydrate in water was added dropwise to the mixture over 2 hours. After the addition, the reaction mixture was refluxed with stirring for 3 hours to complete the reaction. After cooling to 5° C., the reaction product was filtered, washed with water and dried, to give 32.2 g of 2,5-dichloro-p-phenylenediamine. Yield: 91percent Purity determined by G.C. analysis: 99.9percent |