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CAS No. : | 1179149-37-1 | MDL No. : | MFCD20638782 |
Formula : | C10H6FNO2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | FBTAZJOMYWXIER-UHFFFAOYSA-N |
M.W : | 191.16 | Pubchem ID : | 59264505 |
Synonyms : |
|
Num. heavy atoms : | 14 |
Num. arom. heavy atoms : | 10 |
Fraction Csp3 : | 0.0 |
Num. rotatable bonds : | 1 |
Num. H-bond acceptors : | 4.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 48.66 |
TPSA : | 50.19 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) : | -6.0 cm/s |
Log Po/w (iLOGP) : | 1.35 |
Log Po/w (XLOGP3) : | 2.06 |
Log Po/w (WLOGP) : | 2.49 |
Log Po/w (MLOGP) : | 0.38 |
Log Po/w (SILICOS-IT) : | 2.21 |
Consensus Log Po/w : | 1.7 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.85 |
Log S (ESOL) : | -2.79 |
Solubility : | 0.313 mg/ml ; 0.00164 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.74 |
Solubility : | 0.346 mg/ml ; 0.00181 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -3.36 |
Solubility : | 0.0842 mg/ml ; 0.000441 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.33 |
Signal Word: | Warning | Class: | |
Precautionary Statements: | P261-P280-P301+P312-P302+P352-P305+P351+P338 | UN#: | |
Hazard Statements: | H302-H315-H319-H335 | Packing Group: | |
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 |
---|---|---|
With sodium hydroxide at 85℃; for 4h; | General procedure: Cap-138, step c (0.45 g, 2.44 mmol) was treated with 5N sodium hydroxide solution (10 mL) and the resultingsuspension was heated at 85 °C for 4 h, cooled to 25 °C, diluted with dichloromethane and acidified with 1N hydrochloricacid. The organic phase was separated, washed with brine, dried over Na2SO4, concentrated to volume and filteredto afford Cap-138 (0.44g, 88.9%) as a yellow solid. 1H NMR (DMSO-d6, 400 MHz) δ 13.6 (br s, 1H), 8.56 (d, J = 6.0 Hz,1H), 8.16 (d, J = 6.0 Hz, 1H), 8.06 (d, J = 8.8 Hz, 1H), 7.71-7.67 (m, 1H), 7.30 (d, J = 8.0 Hz, 1H), 4.02 (s, 3H); Rt = 0.70min (Cond.-D1); 95% homogenity index; LCMS: Anal. Calc. for [M+H]+ C11H10NO3: 204.07; found: 204.05. |
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