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CAS No. : | 82671-03-2 | MDL No. : | MFCD09757511 |
Formula : | C8H6Cl2FNO2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | FPPLCOWQBGOFDU-UHFFFAOYSA-N |
M.W : | 238.04 | Pubchem ID : | 13210747 |
Synonyms : |
|
Num. heavy atoms : | 14 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.25 |
Num. rotatable bonds : | 3 |
Num. H-bond acceptors : | 4.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 50.3 |
TPSA : | 39.19 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) : | -5.56 cm/s |
Log Po/w (iLOGP) : | 2.31 |
Log Po/w (XLOGP3) : | 3.09 |
Log Po/w (WLOGP) : | 3.12 |
Log Po/w (MLOGP) : | 2.23 |
Log Po/w (SILICOS-IT) : | 3.27 |
Consensus Log Po/w : | 2.8 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -3.38 |
Solubility : | 0.0988 mg/ml ; 0.000415 mol/l |
Class : | Soluble |
Log S (Ali) : | -3.58 |
Solubility : | 0.0625 mg/ml ; 0.000263 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -4.02 |
Solubility : | 0.0225 mg/ml ; 0.0000946 mol/l |
Class : | Moderately soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.12 |
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 |
---|---|---|
73.2% | With trifluoroacetic acid In water | Example 1 1-o,p-Difluorophenyl-6-fluoro-1,4-dihydro-4-oxo-7-(3-amino pyrrolidin-1-yl)-1,8-naphthyridine-3-carboxylic acid hydrochloride salt Ethyl 2,6-dichloro-5-fluoronicotinate (20 g, 84 mmol) was dissolved in a mixture of 40 mL of trifluoroacetic acid and 40 mL of 7.5 N HCI. The mixture was heated to reflux for 24 hours. The solution was cooled, and the trifluoroacetic acid was removed by evaporation under reduced pressure. Upon cooling, 100 mL of water was added and a white precipitate formed. The precipitate was filtered, washed with hexane, and dried, yielding 12.91 g (73.2percent) of 2,6-dichloro-5-fluoronicotinic acid: mp 153-154°C. |
16.5 g | With hydrogenchloride; trifluoroacetic acid In water for 26 h; Reflux | Ethyl 2,6-dichloro-5-fluoronicotinate (1) (30.0 g) was dissolved in a mixture of 60 mL of trifluoro acetic acid and 60 mL of 7.5 N HCl. The mixture was refluxed with stirring for 26 h. It was cooled and the trifluoroacetic acid was removed under reduced pressure. The solution was mixed with 150 mL water, the resulting precipitate was filtered, washed with hexane and dried to yield 16.5 g of 2,6-dichloro-5-fluoro nicotinic acid (2). m.p.=152-156° C. |