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CAS No. : | 483340-19-8 | MDL No. : | MFCD28404610 |
Formula : | C13H13F2N3O3 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | JPGBTELGZZSFFQ-ISVAXAHUSA-N |
M.W : | 297.26 | Pubchem ID : | 21061645 |
Synonyms : |
|
Num. heavy atoms : | 21 |
Num. arom. heavy atoms : | 11 |
Fraction Csp3 : | 0.31 |
Num. rotatable bonds : | 5 |
Num. H-bond acceptors : | 7.0 |
Num. H-bond donors : | 2.0 |
Molar Refractivity : | 67.73 |
TPSA : | 88.24 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) : | -7.5 cm/s |
Log Po/w (iLOGP) : | 1.41 |
Log Po/w (XLOGP3) : | 0.87 |
Log Po/w (WLOGP) : | 1.9 |
Log Po/w (MLOGP) : | 1.58 |
Log Po/w (SILICOS-IT) : | 1.37 |
Consensus Log Po/w : | 1.43 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.56 |
Log S (ESOL) : | -2.29 |
Solubility : | 1.53 mg/ml ; 0.00514 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.31 |
Solubility : | 1.47 mg/ml ; 0.00493 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -2.79 |
Solubility : | 0.48 mg/ml ; 0.00161 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 0.0 |
Synthetic accessibility : | 3.24 |
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 |
---|---|---|
Multi-step reaction with 4 steps 1.1: thionyl chloride / tetrahydrofuran / 35 - 40 °C 1.2: 2 h / 5 - 10 °C 2.1: trichlorophosphate / N,N-dimethyl-formamide / 25 - 35 °C 3.1: O,O-Diethyl hydrogen phosphorodithioate / isopropyl alcohol; water / 75 °C / Reflux 4.1: ethanol / 3 h / 60 - 65 °C |
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