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CAS No. : | 452-14-2 | MDL No. : | MFCD00060353 |
Formula : | C9H9FO3 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | VURNBRZIFABCRU-UHFFFAOYSA-N |
M.W : | 184.16 | Pubchem ID : | 521176 |
Synonyms : |
|
Num. heavy atoms : | 13 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.22 |
Num. rotatable bonds : | 3 |
Num. H-bond acceptors : | 4.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 44.44 |
TPSA : | 46.53 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) : | -6.66 cm/s |
Log Po/w (iLOGP) : | 1.55 |
Log Po/w (XLOGP3) : | 1.08 |
Log Po/w (WLOGP) : | 1.88 |
Log Po/w (MLOGP) : | 1.79 |
Log Po/w (SILICOS-IT) : | 1.98 |
Consensus Log Po/w : | 1.66 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.56 |
Log S (ESOL) : | -1.81 |
Solubility : | 2.88 mg/ml ; 0.0156 mol/l |
Class : | Very soluble |
Log S (Ali) : | -1.65 |
Solubility : | 4.13 mg/ml ; 0.0224 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -2.58 |
Solubility : | 0.481 mg/ml ; 0.00261 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.53 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | 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 |
---|---|---|
62% | Stage #1: With aluminum (III) chloride In toluene at 25℃; for 5 h; Reflux Stage #2: With hydrogenchloride In water; toluene |
To a mixture of 9 (45 g, 0.245 mol) in 500 mL toluene was added aluminium chloride (42.8 g, 0.32 mol) slowly to maintain the temperature not exceeding 25 °C, The mixture was then boiled for 5 h and 260 mL of 10percent HCl was added to the cooled solution. The precipitate was filtered off, the filtrate was extracted twice by 75 mL of 1,2-dichloroethane and combined extracts were washed successively by 5percent NaOH and water. The alkaline solution was combined with the precipitate and after adjusting pH to 12 by 5percent NaOH, it was filtered over the charcoal and the filtrate was acidified by 50percent H2SO4, The oil was extracted into ether and the extracts were evaporated after drying. The yield was 25 g (62percent) of 3-fluoro-4-hydroxyphenylacetic acid. M.p. 109-111 °C. MS (ESI) m/z (percent): 193.0 [M+Na]+. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
96% | With potassium hydroxide In ethanol; water for 5 h; Reflux | 3-fluoro-4-methoxyphenylacetonitrile (42 g, 0.25 mol) was heated for 5 h with a solution of 32 g of potassium hydroxide in 120 mL of ethanol and 30 mL of water. After distillation of ethanol, the residue was diluted by water to a volume of 175 mL. The solution was filtered over the charcoal and the filtrate was acidified by 50percent H2SO4. The resulting solid was filtered and dried, yield 45.0 g(96percent); M.p. 110-114 °C. MS (ESI) m/z (percent): 185.1 [M+H]+. |
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