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CAS No. : | 127199-27-3 | MDL No. : | MFCD23701744 |
Formula : | C13H7ClF3NO3 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | HYNVUCYYHOBXLB-POYBYMJQSA-N |
M.W : | 317.65 | Pubchem ID : | 10448547 |
Synonyms : |
|
Num. heavy atoms : | 21 |
Num. arom. heavy atoms : | 10 |
Fraction Csp3 : | 0.23 |
Num. rotatable bonds : | 2 |
Num. H-bond acceptors : | 6.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 68.91 |
TPSA : | 59.3 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | Yes |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -5.81 cm/s |
Log Po/w (iLOGP) : | 1.57 |
Log Po/w (XLOGP3) : | 3.42 |
Log Po/w (WLOGP) : | 4.17 |
Log Po/w (MLOGP) : | 2.7 |
Log Po/w (SILICOS-IT) : | 3.35 |
Consensus Log Po/w : | 3.04 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.56 |
Log S (ESOL) : | -4.18 |
Solubility : | 0.0208 mg/ml ; 0.0000654 mol/l |
Class : | Moderately soluble |
Log S (Ali) : | -4.35 |
Solubility : | 0.0143 mg/ml ; 0.0000451 mol/l |
Class : | Moderately soluble |
Log S (SILICOS-IT) : | -3.96 |
Solubility : | 0.0348 mg/ml ; 0.00011 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 0.0 |
Synthetic accessibility : | 3.05 |
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 |
---|---|---|
76.2% | With hydrogenchloride; acetic acid In water at 120 - 130℃; | Compound 3 (12.4 g,34.3 mmol) was added in conc. hydrochloric acid (125 mL) and acetic acid (125 mL). The mixture was stirred at 120-130 °C for 2 h. After diluting with H2O (500 mL), the precipitate was filtered and washed with H2O and ether, dryness under reduce pressure to afford target 8-chloro-6,7-difluoro-4-oxo-1,4-dihydroquinoline-3-carboxylic acid compound with (1S,2R)-1-fluoro-2-methylcyclopropane (8.72 g, 76.2 percent,compound 4) as a colourless solid. |
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