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CAS No. : | 170098-88-1 | MDL No. : | MFCD11110548 |
Formula : | C7H5ClFNO2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | DPWZCTKTAOOLAK-UHFFFAOYSA-N |
M.W : | 189.57 | Pubchem ID : | 10352492 |
Synonyms : |
|
Num. heavy atoms : | 12 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.14 |
Num. rotatable bonds : | 1 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 45.2 |
TPSA : | 45.82 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) : | -5.45 cm/s |
Log Po/w (iLOGP) : | 1.83 |
Log Po/w (XLOGP3) : | 2.83 |
Log Po/w (WLOGP) : | 3.12 |
Log Po/w (MLOGP) : | 3.04 |
Log Po/w (SILICOS-IT) : | 1.2 |
Consensus Log Po/w : | 2.4 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -3.1 |
Solubility : | 0.15 mg/ml ; 0.00079 mol/l |
Class : | Soluble |
Log S (Ali) : | -3.45 |
Solubility : | 0.0672 mg/ml ; 0.000355 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -3.06 |
Solubility : | 0.164 mg/ml ; 0.000865 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 2.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.77 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302-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 |
---|---|---|
91% | at 0 - 20℃; for 2 h; | Description 1. 1-Chloro-4-fluoro-2-methyl-5-nitrobenzene (D1).; 1-Chloro-4-fluoro-2-methylbenzene (10 mmol, 1.44 g) was dissolved in concentrated sulphuric acid under argon and cooled to 0°C. KNO3 (10 mmol, 1.01 g, 1 eq) was then added cautiously while keeping the temperature around 0°C. The mixture was then allowed to stir for 2h while warming up to room temperature, then it was poured cautiously onto ice and extracted twice with ether. The organics were combined, dried on MgSO4 and concentrated under reduced pressure to give an oil (9.1 mmol, 1.73 g, 91 percent yield), which was chromatographed (0-25percent ethyl acetate/petrol ether) to give the title compound as a transparent oil (7 mmol, 1.3 g, 70percent total yield). 1H NMR D (CDCI3): 8.09 (1 H, d), 7.19 (1 H, d), 2.46 (3H, s). |
70% | at 0 - 20℃; for 2 h; | 1-Chloro-4-fluoro-2-methylbenzene (10 mmol, 1.44 g) was dissolved in concentrated sulphuric acid under argon and cooled to 0 0C. KNO3 (10 mmol, 1.01 g, 1 eq) was then added cautiously while keeping the temperature around 0°C. The mixture was then allowed to stir for 2h while warming up to room temperature, then it was poured onto ice cautiously and extracted with ether twice. Organics were combined, dried on MgSO4 and concentrated under reduced pressure to give an oil (9.1 mmol, 1.73 g, 91percent yield), which was chromatographed (0-25percent ethyl acetate/petrol ether) to give the title compound as a transparent oil (7 mmol, 1.3 g, 70percent total yield). 1H NMR δ (CDCI3) 8.09 (1 H1 d), 7.19 (1 H, d), 2.46 (3H, s) |
70% | at 0 - 20℃; for 2 h; | Description 20; . 1-Chloro-4-fluoro-2-methyl-5-nitrobenzene (D20).1-Chloro-4-fluoro-2-methylbenzene (10 mmol, 1.44 g) was dissolved in concentrated sulphuric acid under argon and cooled to 0 0C. KNO3 (10 mmol, 1.01 g, 1 eq) was then added cautiously while keeping the temperature around 00C. The mixture was then allowed to stir for 2h while warming up to room temperature, then poured cautiously onto ice and extracted twice with ether. The organic extracts were combined, dried over MgSO4 and concentrated under reduced pressure to give an oil (9.1 mmol, 1.73 g, 91percent yield), which was chromatographed (0-25percent ethyl acetate/petrol ether) to give the title compound as a transparent oil (7 mmol, 1.3 g, 70percent total yield). 1H NMR δ (CDCI3): 8.09 (1 H, d), 7.19 (1 H, d), 2.46 (3H, s). |
94% | With KNO3 In conc. H2 SO4 | 2-Chloro-5-fluoro-4-nitrotoluene. To a stirred solution of 2-chloro-5-fluorotoluene (0.500 g, 3.46 mmol, Lancaster, used as received) in conc. H2 SO4 (5.0 mL) at 0° C., KNO3 (0.350 g, 3.46 mmol) was added in one lot. The resulting pale yellow solution was allowed to warm to 28° C. and stirred overnight at 28° C. It was then poured into ice (50 g) and extracted with ether (2*50 mL). The ether was dried over anhydrous Na2 SO4, removed under vacuum, and the resulting oil was dried further under vacuum to afford 0.616 g (94percent) of the title compound as an oil, which was used as such for the next reaction; 1 H NMR (CDCl3): δ2.459 (s, 3H), 7.193 (d, 1H, J1 =11.1 Hz), 8.083 (d, 1H, J1 =6.6 Hz). |
90% | With KNO3 In conc. H2 SO4 | 2-Chloro-5-fluoro-4-nitrotoluene. To a stirred solution of 2-chloro-5-fluorotoluene (10.356 g, 71.628 mmol, Lancaster, used as received) in conc. H2 SO4 (70 mL) at 0° C., KNO3 (7.252 g, 71.72 mmol) was added in four equal portions. The resulting pale yellow solution was allowed to warm to room temperature and was stirred overnight at room temperature. It was then poured into ice water (350 g) and extracted with ether (3*100 mL). Ether was dried over anhydrous Na2 SO4, removed under vacuum, and the resulting oil was dried further under vacuum to afford 12.277 g (90percent) of the title compound as an oil, which was used as such for the next reaction; 1 H NMR (CDCl3); δ2.459 (s, 2H), 7.193 (d, 1H, J1 =11.1 Hz), 8.083 (d, 1H, J1 =6.6 Hz). |
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