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CAS No. : | 604-44-4 | MDL No. : | MFCD00003974 |
Formula : | C10H7ClO | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | LVSPDZAGCBEQAV-UHFFFAOYSA-N |
M.W : | 178.62 | Pubchem ID : | 11787 |
Synonyms : |
|
Num. heavy atoms : | 12 |
Num. arom. heavy atoms : | 10 |
Fraction Csp3 : | 0.0 |
Num. rotatable bonds : | 0 |
Num. H-bond acceptors : | 1.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 50.98 |
TPSA : | 20.23 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) : | -4.59 cm/s |
Log Po/w (iLOGP) : | 1.91 |
Log Po/w (XLOGP3) : | 3.94 |
Log Po/w (WLOGP) : | 3.2 |
Log Po/w (MLOGP) : | 3.1 |
Log Po/w (SILICOS-IT) : | 3.13 |
Consensus Log Po/w : | 3.06 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 2.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -4.05 |
Solubility : | 0.0161 mg/ml ; 0.0000899 mol/l |
Class : | Moderately soluble |
Log S (Ali) : | -4.06 |
Solubility : | 0.0154 mg/ml ; 0.0000862 mol/l |
Class : | Moderately soluble |
Log S (SILICOS-IT) : | -4.11 |
Solubility : | 0.0138 mg/ml ; 0.0000773 mol/l |
Class : | Moderately soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 2.0 |
Synthetic accessibility : | 1.09 |
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: |
* 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 potassium carbonate; In N-methyl-acetamide; diethyl ether; ethyl acetate; | Part A Preparation of 4-(4-chloro-1-naphthoxy)-3,5-dichloronitrobenzene Into a mixture of 3,4,5-trichloronitrobenzene (30.26 grams, 134.0 mmol), anhydrous potassium carbonate (28.02 grams, 203.0 mmol) and dimethylformamide (300 milliliters) was added solid 4-chloronaphthol (30.04 grams, 168.0 mmol). The mixture was stirred under a nitrogen atmosphere and heated overnight at a temperature of 105 C. The mixture was then allowed to cool and the dimethylformamide was evaporated under reduced pressure. The residue was dissolved in 1:1 ethyl acetate:ethyl ether (1.5 liters) and washed sequentially with water, 5% NaOH solution, water and brine. The organic layer was dried over Na2 SO4 and concentrated under reduced pressure to afford a crude product as a dark brown solid (48.73 grams). Decolorization with carbon and recrystallization (2x) from hexane:ethyl acetate afforded pure 4-(4-chloro-1-naphthoxy)-3,5-dichloronitrobenzene (15.84 grams, 42.98 mmol, 32%) as a yellow solid having a melting point of 121.5 C.-123 C. This material was characterized by 1 H-NMR spectroscopy as follows: 1 H-NMR (CDCl3) 8.70-8.10 (m, 2H), 8.38 (s, 2H), 7.90-7.50 (m, 2H), 7.33 (d, J=9 Hz, 1H), 6.25 (d, J=9 Hz, 1H). |