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CAS No. : | 62492-41-5 | MDL No. : | MFCD23703045 |
Formula : | C8H8ClNO3 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | CNOXJOUJOZTIKY-UHFFFAOYSA-N |
M.W : | 201.61 g/mol | Pubchem ID : | 12325878 |
Synonyms : |
|
Num. heavy atoms : | 13 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.25 |
Num. rotatable bonds : | 2 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 51.73 |
TPSA : | 55.05 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | Yes |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -5.61 cm/s |
Log Po/w (iLOGP) : | 1.91 |
Log Po/w (XLOGP3) : | 2.71 |
Log Po/w (WLOGP) : | 2.57 |
Log Po/w (MLOGP) : | 2.34 |
Log Po/w (SILICOS-IT) : | 0.78 |
Consensus Log Po/w : | 2.06 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -3.01 |
Solubility : | 0.198 mg/ml ; 0.000984 mol/l |
Class : | Soluble |
Log S (Ali) : | -3.52 |
Solubility : | 0.061 mg/ml ; 0.000302 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -2.91 |
Solubility : | 0.246 mg/ml ; 0.00122 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 2.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.02 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H315-H319-H335 | Packing Group: | N/A |
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 |
---|---|---|
81% | With sodium nitrite In hydrogenchloride; water | 2-chloro-4-methyl-5-nitroanisole (S4) To a solution of S3 (0.5 g, 2.75 mmol) in 5 ml of water and 5 ml of concentrated HCl cooled at 5° C. was added dropwise a solution of 200 mg of NaNO2 in 3 ml of water. The mixture was stirred at 5° C. for 1 h, then poured slowly into a stirred solution of 0.35 g of CuCl in 5 ml of concentrated HCl. After N2 evolution ceased, the precipitate formed was filtered, washed three times with cold water and dried to give 0.45 g (81percent) of S4 as a grey-yellow solid. |
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