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CAS No. : | 519059-11-1 | MDL No. : | MFCD03094344 |
Formula : | C9H6FNO2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | DOBONCGSXZWPIJ-UHFFFAOYSA-N |
M.W : | 179.15 | Pubchem ID : | 2773935 |
Synonyms : |
|
Num. heavy atoms : | 13 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.11 |
Num. rotatable bonds : | 2 |
Num. H-bond acceptors : | 4.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 42.66 |
TPSA : | 61.09 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -6.54 cm/s |
Log Po/w (iLOGP) : | 1.27 |
Log Po/w (XLOGP3) : | 1.2 |
Log Po/w (WLOGP) : | 1.74 |
Log Po/w (MLOGP) : | 1.44 |
Log Po/w (SILICOS-IT) : | 1.96 |
Consensus Log Po/w : | 1.52 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.56 |
Log S (ESOL) : | -1.92 |
Solubility : | 2.17 mg/ml ; 0.0121 mol/l |
Class : | Very soluble |
Log S (Ali) : | -2.08 |
Solubility : | 1.49 mg/ml ; 0.00833 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -2.54 |
Solubility : | 0.517 mg/ml ; 0.00288 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.73 |
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 |
---|---|---|
4.5 g | Lithium diisopropylamide solution 2.0 M in THF/heptane/ethylbenzene (20 mL, 40 mmol) is cooled to -78 C. Hexamethylphosphoramide (7.1 mL, 40 mmol) is added followed by a solution of <strong>[85070-67-3]2-fluoro-4-methyl-benzonitrile</strong> (5.0 g, 37 mmol) in 20 mL of THF. This is kept at -78 C for two hours. CO2 is bubbled through the reaction for 1 hour. The -78 C bath is removed. The reaction is slowly quenched with water. The reaction is diluted with EtOAc and the layers are separated. The basic water layer is made acidic with iN HC1. This is extracted with fresh EtOAc. The second EtOAc layer is concentrated to dryness to provide 4.5 g of I. |
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