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CAS No. : | 119-10-8 | MDL No. : | MFCD00024540 |
Formula : | C8H9NO3 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | LGNMURXRPLMVJI-UHFFFAOYSA-N |
M.W : | 167.16 | Pubchem ID : | 67058 |
Synonyms : |
|
Num. heavy atoms : | 12 |
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 : | 46.72 |
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) : | -5.79 cm/s |
Log Po/w (iLOGP) : | 1.69 |
Log Po/w (XLOGP3) : | 2.15 |
Log Po/w (WLOGP) : | 1.91 |
Log Po/w (MLOGP) : | 0.94 |
Log Po/w (SILICOS-IT) : | 0.12 |
Consensus Log Po/w : | 1.36 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.47 |
Solubility : | 0.568 mg/ml ; 0.0034 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.94 |
Solubility : | 0.193 mg/ml ; 0.00115 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -2.29 |
Solubility : | 0.865 mg/ml ; 0.00518 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 2.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.75 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P280-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302 | 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 |
---|---|---|
30% | With tert.-butylnitrite; In acetonitrile; at 20℃; for 24h; | Add 1 mmol of p-toluene methyl ether to the reaction flask, dissolve in 2 mL of acetonitrile, add 145 uL of t-butyl nitrite, stir at room temperature for 24 hours, after the reaction is finished, remove the organic solvent by rotary evaporator, column chromatography The product nitro product was obtained in a reaction yield of 30%. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
94.2% | With sodium hydroxide; In dimethyl sulfoxide; at 0℃; for 2h;Inert atmosphere; | Add NaOH (2.7 g, 67.1 mmol) and DMSO (10 mL) to a 50 mL single-mouth flask with magnetic stirring.Cool to 0 C,Compound 32 (1.12 g, 6.71 mmol) was added dropwise.And compound 33 (1.0 g, 6.71 mmol) in DMSO (10 mL),After the drop,The reaction mixture was further stirred under a nitrogen atmosphere for 2 hours.The reaction was quenched by the addition of water (50 mL).Extracted with ethyl acetate (40 mL x 3),Washed (60mLx2),Combine the organic phase,Dry over anhydrous sodium sulfate,filter,concentrate,The residue was passed through a silica gel column white solid 1.3 g,The yield was 94.2%. |
81% | With sodium hydroxide; In dimethyl sulfoxide; at 20 - 30℃; for 1h; | To a suspension of powdered sodium hydroxide (5.76 g, 144.0 mmol) in anhydrous dimethylsulfoxide (14 ML) was added a mixture of <strong>[119-10-8]4-methyl-2-nitro-anisole</strong> (2.0 ML, 14.4 mmole) and phenylthioacetonitrile (1.88 ML, 14.4 mmole) in anhydrous dimethylsulfoxide (14 ML).The reaction mixture was kept under 30 C. After stirring for one hour at room temperature, the reaction mixture was poured into ice water (400 ML) and 6N hydrochloric acid (40 ML).The mixture was extracted with dichloromethane.The organic layer was washed with water, dried (anhydrous magnesium sulfate), filtered and concentrated under reduced pressure.The resulting solid was washed with a small amount of hexanes and a small amount of ethyl acetate to give (5-methoxy-2-methyl-4-nitro-phenyl)-acetonitrile as a solid (2.40 g, 81%).1H NMR (CDCl3) delta: 2.32 (s, 3H), 3.73 (s, 2H), 3.99 (s, 3H), 7.15 (s, 1H), 7.73 (s, 1H). Same procedure as step 5 of Example 2. 1H NMR (CDCl3) delta: 2.19 (s, 3H), 3.57 (s, 2H), 3.78 (br, 2H), 3.85, s, 3H), 6.55 (s, 1H), 6.74 (s, 1H). |
78% | With sodium hydroxide; In dimethyl sulfoxide; at 0 - 20℃; for 1h; | To a suspension of powdered sodium hydroxide (5.74 g,144 mmol) in anhydrous DMSO (15 mL) was added a mixture of 4-methyl-2-nitroanisole (1, 2.40 g, 14.4 mmol) and phenylthioacetonitrile(2.14 g, 14.4 mmol) in anhydrous DMSO (10 mL).The reaction mixture was stirred at rt for 1 h, and then poured intoicewater and 6 N HCl (aq) solution. The mixturewas extracted withDCM (2 x 100 mL). The combined organic layers were dried overanhydrous Na2SO4 and concentrated to give the crude mixturewhich was purified by silica gel column chromatography usingEtOAc/hexanes (2/3) to afford the title compound (2.31 g,11.2 mmol, 78%) as a yellow solid. Mp 126.9-129.4 C; 1H NMR(300 MHz, CDCl3) delta 7.73 (s, 1H), 7.15 (s, 1H), 3.99 (s, 3H), 3.73 (s, 2H),2.32 (s, 3H); 13C NMR (125 MHz, CDCl3) delta 151.57, 138.75, 135.14,128.20, 127.41, 116.44, 113.88, 56.80, 22.23, 18.21; LC/MS m/z 207.1[M+H+]. |
78% | With sodium hydroxide; In dimethyl sulfoxide; at 20 - 30℃; for 1h; | Sodium hydroxide (5.74 g, 144 mmol) was dissolved in anhydrous dimethylsulfoxide (15.0 mE), to which anhydrous dimethylsulfoxide (15.0 mE) solution containing 4-methyl-2-nitroanisole (2.40 g, 14.4 mmol) and phenylthioacetonitrile (2.14 g, 14.4 mmol) dissolved therein was added at 30 C., followed by stirring at room temperature for one hout Ice and 6 N HC1 aqueous solution were added thereto to terminate the reaction, followed by extraction twice with dichloromethane. The extracted organic layer was dried over sodium sulfate and then filtered. The solvent was eliminated by distillation under reduced pressure. Then, purification was performed by silica gel column chromatography (eluent: ethylacetate/hexane, 2/3) to give the target compound 2-(4-nitro-5-methoxy-2-methylphenyl) acetonitrile as a yellow solid (2.31 g, 11.2 mmol, yield; 78%). ?H-NMR (300 MHz, CDC13) oe 7.75 (s, 1H), 7.16 (s, 1H), 4.00 (s, 3H), 3.75 (s, 2H), 2.33 (s, 3H); EC/MS 207.1 [M+H]. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With N-Bromosuccinimide; In dichloromethane; | PREPARATION 41 To a solution of <strong>[119-10-8]4-methoxy-3-nitrotoluene</strong> (5.02 g) and N-bromosuccinimide (5.51 g) in dichloromethane (50 mL) was added 2,2'-azobis(4-methoxy-2,4-dimethylvaleronitrile) (463 mg). The mixture was heated under reflux for 8 hours. The solution was washed with water and brine, dried over magnesium sulfate and evaporated in vacuo. The residue was triturated with n-hexane-ethyl acetate (20:1) to give 4-methoxy-3-nitrobenzyl bromide as a pale yellow powder (5.78 g). NMR(CDCl3, delta): 3.98 (3H, s), 4.47 (2H, s), 7.07 (1H, d, J=8 Hz), 7.58 (1H, dd, J=2 Hz, 8 Hz), 7.90 (1H, d, J=2 Hz). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Synthesis of 3-(4-chlorophenyl)-N-(2-methoxy-4-methylphenyl)-N-n-octyl-3-(2-pyridyl)propylamine (Compound 11) To a mixture of the bromo compound (6) (1.53 g, 4.29 mmol), 2-(p-chlorobenzyl)pyridine (1.31 g, 6.43 mmol), dry xylene (30 ml) and sodium amide (322 mg, 8.25 mmol) was stirred under nitrogen atmosphere at 160 C. for 20 hours. After being cooled to room temperature, the reaction mixture was poured into water and extracted with ethyl acetate. The organic layer was washed with saturated brine, dried over anhydrous magnesium sulfate and evaporated. The concentrate was purified by column chromatography on silica gel to give the chlorophenylamine derivative (Compound 11) as yellow liquid. Yield 682 mg (33%). IR (neat): 2900, 2830, 1584, 1563, 1490, 1469, 1412, 1226, 1086, 1034, 1011, 795, 743 cm-1 1 H-NMR (DMSO-d6): delta0.80 (t, 3H, J=6.7 Hz), 1.03-1.36 (m, 12H), 1.94-2.37 (m, 2H), 2.14 (s, 3H), 2.80-3.03 (m, 4H), 3.62 (s, 3H), 4.07 (t, 1H, J=7.5 Hz), 6.62-6.75 (m, 3H), 7.10-7.32 (m, 6H), 7.61 (dt, 1H, J=1.8, 7.6 Hz), 8.47 (dd, 1H, J=1.0, 4.7 Hz) |
Tags: 119-10-8 synthesis path| 119-10-8 SDS| 119-10-8 COA| 119-10-8 purity| 119-10-8 application| 119-10-8 NMR| 119-10-8 COA| 119-10-8 structure
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