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CAS No. : | 7377-13-1 | MDL No. : | MFCD00429185 |
Formula : | C14H9NO5 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | FGGHZEMNYJKTDV-UHFFFAOYSA-N |
M.W : | 271.23 g/mol | Pubchem ID : | 308482 |
Synonyms : |
|
Num. heavy atoms : | 20 |
Num. arom. heavy atoms : | 12 |
Fraction Csp3 : | 0.0 |
Num. rotatable bonds : | 4 |
Num. H-bond acceptors : | 5.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 72.1 |
TPSA : | 100.19 Ų |
GI absorption : | High |
BBB permeant : | No |
P-gp substrate : | No |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -5.66 cm/s |
Log Po/w (iLOGP) : | 1.14 |
Log Po/w (XLOGP3) : | 3.23 |
Log Po/w (WLOGP) : | 2.52 |
Log Po/w (MLOGP) : | 1.44 |
Log Po/w (SILICOS-IT) : | 0.62 |
Consensus Log Po/w : | 1.79 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.56 |
Log S (ESOL) : | -3.74 |
Solubility : | 0.0498 mg/ml ; 0.000183 mol/l |
Class : | Soluble |
Log S (Ali) : | -5.01 |
Solubility : | 0.00267 mg/ml ; 0.00000984 mol/l |
Class : | Moderately soluble |
Log S (SILICOS-IT) : | -3.62 |
Solubility : | 0.0655 mg/ml ; 0.000242 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 2.0 alert |
Leadlikeness : | 0.0 |
Synthetic accessibility : | 1.87 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P280-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302-H315-H319-H332-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 |
---|---|---|
85% | With chromium(VI) oxide; sulfuric acid In acetic acid at 0 - 20℃; | To an ice-cooled mixture of 6 (20.00 g, 0.08 mol) in glacial acetic acid (150 mL) was added sulfuric acid (28 mL) slowly to keep the temperature below 5 °C. Chromium oxide (28.00 g, 0.28 mol) was added in small portions at such a rate that the temperature did not exceed 10 °C. The reaction solution was stirred at room temperature overnight, then ice water (20 mL) was added. The precipitated solid was filtered, washed with water and dried to afford 7 22.0 g (85percent) of a white powder. mp 254-256 °C. |
60% | for 4 h; Reflux | A mixture of (4-nitrophenyl)(4-tolyl)methanone (12c) (0.50 g, 2.0 mmol) and Jones reagent (0.7 ml) in glacial acetic acid (4 ml) was heated under reflux for 4 h. The reaction mixture was then poured on crushed ice, and extracted with ethyl acetate (10 ml) three times. The organic layer was washed with water until the washings became neutral and was extracted with 10percent NaHCO3 (2 .x. 20 ml). The aqueous extract was acidified with concentrated HCl to pH 3. The solid that formed was filtered off and dried. Yield (0.337 g, 60percent), m.p. 256-257 °C (lit.24 m.p. 255 °C). 1H NMR (300 MHz, (CD3)2SO): d 8.37 (d, J = 8.8 Hz, 2H), 8.05 (d, J = 8.4 Hz, 2H), 7.96 (d, J = 8.8 Hz, 2H), 7.78 (d, J = 8.4 Hz, 2H). 13C NMR (75 MHz, (CD3)2SO): d 194.42, 167.43, 149.47, 142.43, 137.48, 130.75, 129.58, 129.28, 129.03, 123.69. |
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