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CAS No. : | 1033202-14-0 | MDL No. : | MFCD10699675 |
Formula : | C5H3FN2O3 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | WKCYGBXTZFFWMY-UHFFFAOYSA-N |
M.W : | 158.09 | Pubchem ID : | 46738834 |
Synonyms : |
|
Num. heavy atoms : | 11 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.0 |
Num. rotatable bonds : | 1 |
Num. H-bond acceptors : | 4.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 35.84 |
TPSA : | 78.68 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) : | -7.22 cm/s |
Log Po/w (iLOGP) : | 0.58 |
Log Po/w (XLOGP3) : | 0.06 |
Log Po/w (WLOGP) : | 0.84 |
Log Po/w (MLOGP) : | -0.42 |
Log Po/w (SILICOS-IT) : | -0.13 |
Consensus Log Po/w : | 0.19 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -1.2 |
Solubility : | 10.1 mg/ml ; 0.0637 mol/l |
Class : | Very soluble |
Log S (Ali) : | -1.27 |
Solubility : | 8.57 mg/ml ; 0.0542 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -1.58 |
Solubility : | 4.16 mg/ml ; 0.0263 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 2.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.09 |
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: |
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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 |
---|---|---|
97% | at 60℃; for 10 h; | To a stirred solution of 3-fluoro-5-nitropyridin-2-ol (1.5 g, 9.48 mmol) in phosphorous oxychloride (15 ml_) was added phosphorous pentachloride (2.96 g, 14.22 mmol) at 60 °C. The reaction mixture was allowed to stir for 10h at the same temperature. The reaction mixture was cooled to ambient temperature and was poured into crushed ice and was extracted with ethyl acetate (3 x 20 mL). The total organic layer was washed with saturated sodium carbonate solution (25 ml_).The washed organic layer was dried over anhydrous magnesium sulfate and was concentrated under reduced pressure to obtain crude compound which was purified by using silica gel column chromatography (100-200 mesh, 5 percent ethyl acetate in hexane) to afford 2-chloro-3-fluoro-5-nitropyridine (1.62 g, 97 percent). |
97% | at 60℃; for 10 h; | To a stirred solution of 3-fluoro-5-nitropyridin-2-ol (1.5 g, 9.48 mmol) in phosphorous oxychloride (15 mL) was added phosphorous pentachloride (2.96 g, 14.22 mmol) at 60 °C. The reaction mixture was allowed to stir for 10 h at the same temperature. The reaction mixture was cooled to room temperature and was poured into crushed ice and was extracted with ethyl acetate (3 x 20 mL). The total organic layer was washed with saturated sodium carbonate solution (25 mL). The washed organic layer was dried over anhydrous magnesium sulphate and was concentrated under reduced pressure to obtain crude compound which was purified by using column chromatography (silica gel: 100-200 mesh, eluent: 5 percent ethyl acetate in n-hexane) to afford 2-chloro-3-fluoro-5-nitropyridine (1.62 g, 97 percent). |
97% | With phosphorus pentachloride; trichlorophosphate In hexane; ethyl acetate at 60℃; for 10 h; | Step 1: To a stirred solution of 3-fluoro-5-nitropyridin-2-ol (1.5 g, 9.48 mmol) in phosphorous oxychloride (15 mL) was added phosphorous pentachloride (2.96 g, 14.22 mmol) at 60° C. The reaction mixture was allowed to stir for 10 h at the same temperature. The reaction mixture was cooled to ambient temperature and was poured into crushed ice and was extracted with ethyl acetate (3*20 mL). The total organic layer was washed with saturated sodium carbonate solution (25 mL). The washed organic layer was dried over anhydrous magnesium sulfate and was concentrated under reduced pressure to obtain crude compound which was purified by using silica gel column chromatography (100-200 mesh, 5percent ethyl acetate in hexane) to afford 2-chloro-3-fluoro-5-nitropyridine (1.62 g, 97percent). |
97% | With phosphorus pentachloride; trichlorophosphate In hexane at 60℃; for 10 h; | Step 1 To a stirred solution of 3-fluoro-5-nitropyridin-2-ol (1.5 g, 9.48 mmol) in phosphorous oxychloride (15 mL) was added phosphorous pentachloride (2.96 g, 14.22 mmol) at 60° C. The reaction mixture was allowed to stir for 10 h at the same temperature. The reaction mixture was cooled to room temperature and was poured into crushed ice and was extracted with ethyl acetate (3*20 mL). The total organic layer was washed with saturated sodium carbonate solution (25 mL). The washed organic layer was dried over anhydrous magnesium sulfate and was concentrated under reduced pressure to obtain crude compound which was purified by using column chromatography (silica gel: 100-200 mesh, eluent: 5percent ethyl acetate in n-hexane) to afford 2-chloro-3-fluoro-5-nitropyridine (1.62 g, 97percent). |