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CAS No. : | 89434-03-7 | MDL No. : | MFCD04972068 |
Formula : | C10H8FNO2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | QBQZALKPPLUCQY-UHFFFAOYSA-N |
M.W : | 193.17 | Pubchem ID : | 9813012 |
Synonyms : |
|
Num. heavy atoms : | 14 |
Num. arom. heavy atoms : | 9 |
Fraction Csp3 : | 0.1 |
Num. rotatable bonds : | 2 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 2.0 |
Molar Refractivity : | 49.8 |
TPSA : | 53.09 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) : | -6.26 cm/s |
Log Po/w (iLOGP) : | 1.18 |
Log Po/w (XLOGP3) : | 1.72 |
Log Po/w (WLOGP) : | 2.35 |
Log Po/w (MLOGP) : | 1.53 |
Log Po/w (SILICOS-IT) : | 2.62 |
Consensus Log Po/w : | 1.88 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.85 |
Log S (ESOL) : | -2.46 |
Solubility : | 0.662 mg/ml ; 0.00343 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.45 |
Solubility : | 0.684 mg/ml ; 0.00354 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -3.34 |
Solubility : | 0.0875 mg/ml ; 0.000453 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.92 |
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 |
---|---|---|
22% | Example 3(a) 4-Fluoroindole-3-acetic acid (SR039) Brownish-white prisms, yield 22%, m.p. 129-131C (lit. 128-129C); m/z: 193 (M+), 14.8 (M+ - CO2H); δH/ppm (CD3COCD3): 7.23-6.49 (4H, m, ArH), 3.85 (2H, s, ArCH2); found C: 61.87%, H: 4.19%, N: 7.12% (calculated C: 62.18%, H: 4.17%, N: 7.25%). | |
22% | Example 3(a) 4-Fluoroindole-3-acetic acid (SR039) Brownish-white prisms, yield 22%, m.p. 129-131 C. (lit. 128-129 C.); m/z: 193 (M+), 148 (M+-CO2H); δH/ppm (CD3COCD3): 7.23-6.49 (4H, m, ArH), 3.85 (2H, s, ArCH2); found C, 61.87%, H, 4.19%, N, 7.12% (calculated C, 62.18%, H, 4.17%, N: 7.25%). | |
22% | Example 3(a) 4-Fluoroindole-3-acetic acid (SR039) Brownish-white prisms, yield 22%, m.p. 129-131 C. (lit. 128-129 C.); m/z: 193 (M+), 148 (M+-CO2H); δH/ppm (CD3COCD3): 7.23-6.49 (4H, m, ArH), 3.85 (2H, s, ArCH2); found C: 61.87%, H: 4.19%, N: 7.12% (calculated C: 62.18%, H: 4.17%, N: 7.25%). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
79.5% | To a dry three-necked flask was added 6.8 kg of 4-fluoroindole, 30.7 kg of aluminum trichloride, 50.0 L of dichloromethane, 7.9 kg of acetyl chloride was slowly added dropwise to a three-necked flask and heated to 40 C for 8 h. The mixture was poured into 80.0 L of ice water and the organic phase was separated and the solvent was recovered to give 1,3-diacetyl-4-fluoroindole. 16 lkg of morpholine and 4.0 kg of sulfur were added directly and heated to 120 C 8h. After the rearrangement reaction was completed, 50.0 L of methanol was added, dissolved by heating, decolorized by activated charcoal, filtered, cooled,30.0 L of 70% ethanol and 20.0 L of 15% sodium hydroxide solution was added and the mixture was heated under reflux for 4 h. Reaction completed, filtration, vacuum recovery solvent, add appropriate amount of water, diluted with dilute hydrochloric acid ρH- = 1 ~ 2, precipitation of solid. And the mixture was washed with water to neutral to recrystallize with 60% ethanol to give 7.7 kg of 4-fluoroindole-3-acetic acid in 79.5% yield |
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