Purity | Size | Price | VIP Price | USA Stock *0-1 Day | Global Stock *5-7 Days | Quantity | |||||
{[ item.p_purity ]} | {[ item.pr_size ]} |
{[ getRatePrice(item.pr_usd, 1,1) ]} {[ getRatePrice(item.pr_usd,item.pr_rate,item.mem_rate) ]} |
{[ getRatePrice(item.pr_usd, 1,1) ]} | Inquiry {[ getRatePrice(item.pr_usd,item.pr_rate,item.mem_rate) ]} {[ getRatePrice(item.pr_usd,1,item.mem_rate) ]} | {[ item.pr_usastock ]} | Inquiry - | {[ item.pr_chinastock ]} | Inquiry - |
* Storage: {[proInfo.prStorage]}
CAS No. : | 346-34-9 | MDL No. : | MFCD01175824 |
Formula : | C8H4FNO2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | VUPIFURSDLGPMH-UHFFFAOYSA-N |
M.W : | 165.12 | Pubchem ID : | 15083343 |
Synonyms : |
|
Num. heavy atoms : | 12 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.0 |
Num. rotatable bonds : | 0 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 42.11 |
TPSA : | 46.17 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) : | -6.73 cm/s |
Log Po/w (iLOGP) : | 0.71 |
Log Po/w (XLOGP3) : | 0.82 |
Log Po/w (WLOGP) : | 0.81 |
Log Po/w (MLOGP) : | 0.6 |
Log Po/w (SILICOS-IT) : | 1.94 |
Consensus Log Po/w : | 0.97 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -1.75 |
Solubility : | 2.93 mg/ml ; 0.0178 mol/l |
Class : | Very soluble |
Log S (Ali) : | -1.37 |
Solubility : | 7.02 mg/ml ; 0.0425 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -3.05 |
Solubility : | 0.148 mg/ml ; 0.000895 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.6 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P280 | UN#: | N/A |
Hazard Statements: | H302-H317 | 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 |
---|---|---|
56% | Stage #1: at 80℃; for 3 h; Inert atmosphere Stage #2: With pyridine In dimethyl sulfoxide at 80℃; for 2 h; |
General procedure: After setting a reaction vessel equipped with a stirring device, a thermometer and a reflux condenser tube to a nitrogen gas atmosphere, 10.0 g (0.0723 mol) of 4-fluoroindole A was added,200 ml of DMSO was added and dissolved. next,The interior of the container was evacuated to 800 mmbar, NBS (N-bromosuccinimide)26.5 g (0.149 mol) was slowly added,The temperature was raised to 80 ° C. for reaction. The progress of the reaction was measured by LC (Agilent 1200 Agilent Technology) and GC-MS (manufactured by Shimadzu Corporation,GC - MS 2010 PLUS)Pigment by mono Br body (4-fluoro-3-bromoindole)When it disappeared (about 3 hours after the start of the reaction), as a reaction stopper,29.3 g (0.37 mol) of pyridine was added, and the mixture was further stirred for 2 hours.After that, the mixture was allowed to cool to room temperature, 500 ml of ethyl acetate was added,Followed by washing by adding 3percent aqueous sodium thiosulfate solution. next,The organic layer was separated, dehydrated by adding magnesium sulfate, filtered, concentrated,Silica gel column chromatography (toluene: ethyl acetate = 4: 1)To obtain 4-fluoroisatin A. In Example 2, 4-fluoroisatin E was synthesized in the same manner as in Example 2 except that 4-fluoroindole B was changed to 4-fluoroindole E obtained above. |
[ 107583-37-9 ]
5,6,7-Trifluoroindoline-2,3-dione
Similarity: 0.86
[ 774-47-0 ]
5,6-Difluoroindoline-2,3-dione
Similarity: 0.85
[ 116570-41-3 ]
5,7-Difluoroindoline-2,3-dione
Similarity: 0.82
[ 107583-37-9 ]
5,6,7-Trifluoroindoline-2,3-dione
Similarity: 0.86
[ 774-47-0 ]
5,6-Difluoroindoline-2,3-dione
Similarity: 0.85
[ 116570-41-3 ]
5,7-Difluoroindoline-2,3-dione
Similarity: 0.82
[ 107583-37-9 ]
5,6,7-Trifluoroindoline-2,3-dione
Similarity: 0.86
[ 774-47-0 ]
5,6-Difluoroindoline-2,3-dione
Similarity: 0.85
[ 116570-41-3 ]
5,7-Difluoroindoline-2,3-dione
Similarity: 0.82
[ 107583-37-9 ]
5,6,7-Trifluoroindoline-2,3-dione
Similarity: 0.86
[ 774-47-0 ]
5,6-Difluoroindoline-2,3-dione
Similarity: 0.85
[ 116570-41-3 ]
5,7-Difluoroindoline-2,3-dione
Similarity: 0.82