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CAS No. : | 51792-85-9 | MDL No. : | MFCD00082778 |
Formula : | C20H17NO4 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | QDZFMSSFDIBXED-UHFFFAOYSA-N |
M.W : | 335.35 | Pubchem ID : | 350342 |
Synonyms : |
|
Num. heavy atoms : | 25 |
Num. arom. heavy atoms : | 18 |
Fraction Csp3 : | 0.1 |
Num. rotatable bonds : | 7 |
Num. H-bond acceptors : | 4.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 97.22 |
TPSA : | 64.28 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | Yes |
CYP2C19 inhibitor : | Yes |
CYP2C9 inhibitor : | Yes |
CYP2D6 inhibitor : | Yes |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -5.02 cm/s |
Log Po/w (iLOGP) : | 3.06 |
Log Po/w (XLOGP3) : | 4.68 |
Log Po/w (WLOGP) : | 4.45 |
Log Po/w (MLOGP) : | 3.89 |
Log Po/w (SILICOS-IT) : | 2.7 |
Consensus Log Po/w : | 3.76 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -4.94 |
Solubility : | 0.00386 mg/ml ; 0.0000115 mol/l |
Class : | Moderately soluble |
Log S (Ali) : | -5.76 |
Solubility : | 0.000586 mg/ml ; 0.00000175 mol/l |
Class : | Moderately soluble |
Log S (SILICOS-IT) : | -7.07 |
Solubility : | 0.0000284 mg/ml ; 0.0000000847 mol/l |
Class : | Poorly soluble |
PAINS : | 0.0 alert |
Brenk : | 2.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.96 |
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 |
---|---|---|
100% | at 0℃; for 3 h; | Nitric acid (70percent) (19.5 ml, 437.4 mmol, 2.0 equiv) was added slowly to a suspensionof hydroquinol 2 (63.5 g, 218.7 mmol,1.0 equiv) in glacial acetic acid(400 ml) at 0 C. The solutionwas stirred at 0 C for 3 h, poured intowater (w1500 ml) and the resulting precipitate filtered off. Theprecipitate was washed with water (1500 ml), dissolved in CHCl3(300 ml), dried over magnesium sulfate and concentrated undervacuum to give nitro compound 3 as a yellow solid. (73.04 g, 100percent).mp 80e81 C (lit.: 80e81 C44). dH (400 MHz, CDCl3): 7.49 (1H, d,J3.0, H3), 7.46e7.30 (10H, m, OCH2Ph), 7.12 (1H, dd, J9.2, 3.1 Hz,H5), 7.05 (1H, d, J9.2 Hz, H6), 5.18 (2H, s, CH2), 5.05 (2H, s, CH2). 13CNMR (101 MHz, CDCl3) d 152.30 (C), 146.39 (C), 135.97 (C), 135.88(C), 128.75 (CH), 128.70 (CH), 128.37 (CH), 128.22 (CH), 127.59 (CH),127.15 (CH), 121.54 (CH), 117.24, 111.18 (CH), 72.10 (CH2), 70.94(CH2). IR (ATR cm1): 1520 (NO2), 1497 (CAr]CAr), 1341 (NO2). MS(ESI): 358 [(MNa), 100]. HRMS: 358.1034. C20H17NNaO4 requires358.1050. Spectroscopic data agree with lit.31 |
94% | With silica supported Al(NO3)3*9H2O In acetone at 20℃; for 0.666667 h; | General procedure: To a solution of phenol (1 mmol) in acetone (5 mL) wasadded silica supported Al(NO3)3·9H2O (1 mmol) and theresulting mixture stirred at room temperature. After completionof the reaction, as indicated by TLC, the reaction masswas filtered and the residue (silica) was washed with ethylacetate (2 5 mL). The filtrate and the washing were collectivelyconcentrated under reduced pressure, and the crudecompound was purified by column chromatography oversilica gel (100-200 mesh) to afford the pure ortho-nitro phenol(95percent) and para- nitro phenol (3percent). |
77% | With tert.-butylnitrite In acetonitrile at 20℃; for 1 h; | Add 1 mmol of 1,4-dibenzyloxybenzene to the reaction flask, dissolve in 2 mL of dichloromethane, add 145 uL of t-butyl nitrite, stir at room temperature for 1 hour, and after the reaction, remove with a rotary evaporator. Removal of organic solvent, column chromatography to obtain the product nitro product, reaction yield 77percent |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
60% | With potassium carbonate In acetone at 20℃; for 10 h; | To a 100-mL round-bottom flask was placed a solution of 2-nitrobenzene-1,4-diol (1 g,6.45 mmol) in acetone (15 mL) then K2C03 (4.45 g,32.20 mmol) and (bromomethyl)benzene (2.64 g,15.48mmol) were added. Thereaction was stirred for 10 h at rt,filtered,and concentrated under reduced pressure affording1.302 g (60percent) of the title compound as a yellow solid. |
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