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CAS No. : | 61324-93-4 | MDL No. : | MFCD11848442 |
Formula : | C7H6FNO3 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | ZRIKJXDEJYMBEJ-UHFFFAOYSA-N |
M.W : | 171.13 | Pubchem ID : | 565653 |
Synonyms : |
|
Num. heavy atoms : | 12 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.14 |
Num. rotatable bonds : | 2 |
Num. H-bond acceptors : | 4.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 41.71 |
TPSA : | 55.05 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -6.12 cm/s |
Log Po/w (iLOGP) : | 1.42 |
Log Po/w (XLOGP3) : | 1.73 |
Log Po/w (WLOGP) : | 2.16 |
Log Po/w (MLOGP) : | 1.86 |
Log Po/w (SILICOS-IT) : | 0.1 |
Consensus Log Po/w : | 1.45 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.23 |
Solubility : | 1.01 mg/ml ; 0.0059 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.5 |
Solubility : | 0.538 mg/ml ; 0.00314 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -2.18 |
Solubility : | 1.13 mg/ml ; 0.00661 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 2.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.04 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P280-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302+H312+H332-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 acetone; at 40℃; for 6h; | 4-Fluoro-3-nitrophenol (3.14 g) was dissolved in acetone (40 ml) . To the solution were added methyl iodide (5.68 g) and potassium carbonate (5.53 g) , and the mixture was stirred at 40°C for 6 hours. Then, methylene chloride (50 ml) was added thereto, the insoluble matter was removed by filtration, and the filtrate was concentrated under reduced pressure. The residue was dissolved in ethyl acetate (50 ml) . The organic layer was washed with 1 N sodium hydroxide aqueous solution, water and brine, dried over sodium sulfate, and filtered. The filtrate was concentrated under reduced pressure to give l-fluoro-4- methoxy-2 -nitrobenzene (3.47 g) as a brown oil. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
31 g (61%) | Step (a): Preparation of 1-fluoro-3-nitro-4-methoxybenzene Fuming nitric acid (90%, 0.36 mol) was added to a mixture of 1-fluoro-4-methoxybenzene (0.3 mol), glacial acetic acid (1 mol) and acetic anhydride (0.4 mol) at 0o The reaction mixture was permitted to warm to room temperature and after one hour was poured in ice water yielding 31 g (61%) of 1-fluoro-nitro-4-methoxybenzene. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
STARTING MATERIAL SYNTHESIS EXAMPLE 12 In the same manner as in Starting Material Synthesis Example 4 and using ethyl 2-aminobenzo[b]thiophene-3-carboxylate, <strong>[61324-93-4]2-fluoro-5-methoxynitrobenzene</strong> and dimethyl sulfoxide, ethyl 2-(4-methoxy-2-nitroanilino)benzo[b]thiophene-3-carboxylate is obtained. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
l-Fluoro-4-methoxy-2-nitrobenzene (3.47 g) was dissolved in methanol (30 ml) . To the solution was added 10 % palladium/carbon (2 g) , and the mixed solution was stirred under hydrogen atmosphere for 5 hours . The reaction solution was filtered through Celite, and the filtrate was concentrated under reduced pressure. The residue was dissolved in ethyl acetate (10 ml) , and 4 N HCl/ethyl acetate solution was added dropwise thereto. The resulting crystal was collected on a filter, and dried to give the title compound (3.2 g) as a brown solid.LC- S, m/z; 142 [M+H] + |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
In tetrahydrofuran; at 30℃; for 12h;Inert atmosphere; | General procedure: Compound 1 (20 mmol) and proper amine (20 mmol) were dissolved in tetrahydrofuran, and the reaction mixture was stirred at 30 C for 12 h under nitrogen. After completion of the reaction, the mixture was then extracted with dichloromethane after evaporating the tetrahydrofuran, washed with water, and concentrated to provide crude oil product. The residue was used for next synthetic step without further purification. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
92% | The 4-amino-1-naphthalenecarbonitrile (4g, 23.8mmol) 120mlDMF, cooling to 0 C the following, by adding NaH (1.2g, 30 . 5mmol), stirring the mixture at room temperature for 30 min, re-cooling to 0 C the following, by adding <strong>[61324-93-4]4-methoxy-1-fluoro-2-nitrobenzene</strong> (3.3g, 19 . 0mmol), stirring the mixture at room temperature for 1.5h, add saturated ammonium chloride solution (20 ml) quenching, adding saturated salt water (150 ml) precipitated solid, filtering, to get the yellow solid 8.5g, with ethanol (50 ml) refining, 60 C stirring 20 min, filtered, the solid is dried, to obtain the product 5.6g, yield 92%. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
12.99 g | With pyridine; for 4h;Reflux; | A stirred solution of <strong>[61324-93-4]1-fluoro-4-methoxy-2-nitrobenzene</strong> (9c) (8.555 g, 50 mmol) in pyridine (5 ml,62 mmol) was treated by the addition of BnNH(CH2)2OH(9.374 g, 62 mmol). The resulting solution was stirred for4 h at reflux. The solvent was removed in vacuo andCH2Cl2 (500 ml) was added. The organic layer was washedwith water, dried over MgSO4, and concentrated in vacuo.Purification by flash chromatography (4:1 to 1:1 petroleumether-EtOAc, v/v) afforded 2-[benzyl(4-methoxy-2-nitrophenyl)amino]ethan-1-ol (12.990 g), which was dissolvedin EtOH (250 ml). The resulting solution was hydrogenatedover 10% Pd/C catalyst (2.598 g) by stirring for 3 h under ahydrogen atmosphere (balloon). The Pd/C catalyst wasfiltered off. The resulting clear solution was concentratedin vacuo. Purification by flash chromatography (1:1 to 1:5petroleum ether-EtOAc, v/v) afforded the desired product10c. Yield 8.850 g (65%), pale-yellow oil. 1H NMRspectrum, delta, ppm (J, Hz): 3.06 (2H, t, J = 5.4, CH2OH);3.45 (2H, t, J = 5.4, NCH2CH2OH); 3.74 (3H, s, CH3); 4.03(2H, s, PhCH2); 6.25 (1H, d, J = 2.7, H Ar); 6.33 (1H, dd,J = 8.7, J = 2.7, H Ar); 7.01 (1H, d, J = 8.7, H Ar); 7.20-7.30 (5H, m, H Ar). 13C NMR spectrum, delta, ppm: 55.2;57.1; 60.2; 60.6; 101.2; 104.3; 124.8; 127.1; 128.2; 129.0;129.9; 138.7; 144.9; 157.8. Found, m/z: 273.1607 [M+H]+.C16H21N2O2. Calculated, m/z: 273.1598. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
71% | In tetrahydrofuran; at 70℃; for 12h;Microwave irradiation; | 4-methoxy-N-methyl-2-nitroaniline was prepared according to the following procedure. A solution of l-fluoro-4-methoxy-2-nitrobenzene (0.50 g, 2.9 mmol) and methanamine (0.27 g, 4.4 mL, 3.0 eq, 8.8 mmol) in THF (10 mL) was stirred at 70 C in a microwave for 12 hr. The reaction was worked up; the solvent was removed under reduced pressure and the crude residue was purified by automated flash column chromatography to afford 4-methoxy-N-methyl-2-nitroaniline (0.38 g, 71%) as a red solid. LCMS (General 3). RT: 0.98 min; Yield: 100%). NMR (300 MHz, Chloroform-d) d 7.97 (s, 1H), 7.63 (d, J= 3.0 Hz, 1H), 7.19 (dd, J= 9.3, 3.0 Hz, 1H), 6.83 (d, J= 9.3 Hz, 1H), 3.80 (s, 3H), 3.03 (d, J = 5.1 Hz, 3H). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
89% | 2-chloropyrimidin-4-amine (518.2 mg, 4 mmol) and DMF (10 mL) was added in a 100 mL of round-bottom flask. Under the protection of N2, the mixture was cooled to 0 C with an ice-salt bath, and then NaH (295 mg, 8 mmol) was added. After stirring for 30 minutes, <strong>[61324-93-4]1-fluoro-4-methoxy-2-nitrobenzene</strong> (684.5 mg, 4 mmol) was added, and the reaction solution was warmed up slowly to room temperature and stirred for 1 h. In an ice-salt bath, 30 mL of water was added, and a solid was precipitated. The solid was filtered, and the filter cake was dissolved in dichloromethane. The solution was dried over anhydrous sodium sulfate and concentrated to obtain 2-chloro-N-(4-methoxy-2-nitrophenyl)pyrimidin-4-amine (1 g, 89%). MS m/z (ESI): 281.0 [M+H]+. |
Tags: 61324-93-4 synthesis path| 61324-93-4 SDS| 61324-93-4 COA| 61324-93-4 purity| 61324-93-4 application| 61324-93-4 NMR| 61324-93-4 COA| 61324-93-4 structure
[ 454-16-0 ]
1-Fluoro-2-methoxy-4-nitrobenzene
Similarity: 0.88
[ 66684-61-5 ]
1,5-Difluoro-3-methoxy-2-nitrobenzene
Similarity: 0.87
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H316 | Causes mild skin irritation |
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H319 | Causes serious eye irritation |
H320 | Causes eye irritation |
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H370 | Causes damage to organs |
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H411 | Toxic to aquatic life with long-lasting effects |
H412 | Harmful to aquatic life with long-lasting effects |
H413 | May cause long-lasting harmful effects to aquatic life |
H420 | Harms public health and the environment by destroying ozone in the upper atmosphere |
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