Structure of 54109-03-4
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The BI-3802 was designed by Boehringer Ingelheim and could be obtained free of charge through the Boehringer Ingelheim open innovation portal opnMe.com, associated with its negative control.
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CAS No. : | 54109-03-4 |
Formula : | C8H5ClO2 |
M.W : | 168.58 |
SMILES Code : | O=C1OCC2=C1C=CC(Cl)=C2 |
MDL No. : | MFCD09842447 |
Boiling Point : | No data available |
InChI Key : | UBRQBEBBOSKYLQ-UHFFFAOYSA-N |
Pubchem ID : | 241737 |
GHS Pictogram: |
![]() |
Signal Word: | Warning |
Hazard Statements: | H302-H315-H319-H335 |
Precautionary Statements: | P261-P305+P351+P338 |
Num. heavy atoms | 11 |
Num. arom. heavy atoms | 6 |
Fraction Csp3 | 0.12 |
Num. rotatable bonds | 0 |
Num. H-bond acceptors | 2.0 |
Num. H-bond donors | 0.0 |
Molar Refractivity | 40.78 |
TPSA ? Topological Polar Surface Area: Calculated from |
26.3 Ų |
Log Po/w (iLOGP)? iLOGP: in-house physics-based method implemented from |
1.76 |
Log Po/w (XLOGP3)? XLOGP3: Atomistic and knowledge-based method calculated by |
1.43 |
Log Po/w (WLOGP)? WLOGP: Atomistic method implemented from |
1.86 |
Log Po/w (MLOGP)? MLOGP: Topological method implemented from |
2.13 |
Log Po/w (SILICOS-IT)? SILICOS-IT: Hybrid fragmental/topological method calculated by |
2.81 |
Consensus Log Po/w? Consensus Log Po/w: Average of all five predictions |
2.0 |
Log S (ESOL):? ESOL: Topological method implemented from |
-2.19 |
Solubility | 1.09 mg/ml ; 0.00646 mol/l |
Class? Solubility class: Log S scale |
Soluble |
Log S (Ali)? Ali: Topological method implemented from |
-1.59 |
Solubility | 4.36 mg/ml ; 0.0259 mol/l |
Class? Solubility class: Log S scale |
Very soluble |
Log S (SILICOS-IT)? SILICOS-IT: Fragmental method calculated by |
-3.19 |
Solubility | 0.11 mg/ml ; 0.00065 mol/l |
Class? Solubility class: Log S scale |
Soluble |
GI absorption? Gatrointestinal absorption: according to the white of the BOILED-Egg |
High |
BBB permeant? BBB permeation: according to the yolk of the BOILED-Egg |
Yes |
P-gp substrate? P-glycoprotein substrate: SVM model built on 1033 molecules (training set) |
No |
CYP1A2 inhibitor? Cytochrome P450 1A2 inhibitor: SVM model built on 9145 molecules (training set) |
Yes |
CYP2C19 inhibitor? Cytochrome P450 2C19 inhibitor: SVM model built on 9272 molecules (training set) |
No |
CYP2C9 inhibitor? Cytochrome P450 2C9 inhibitor: SVM model built on 5940 molecules (training set) |
No |
CYP2D6 inhibitor? Cytochrome P450 2D6 inhibitor: SVM model built on 3664 molecules (training set) |
No |
CYP3A4 inhibitor? Cytochrome P450 3A4 inhibitor: SVM model built on 7518 molecules (training set) |
No |
Log Kp (skin permeation)? Skin permeation: QSPR model implemented from |
-6.31 cm/s |
Lipinski? Lipinski (Pfizer) filter: implemented from |
0.0 |
Ghose? Ghose filter: implemented from |
None |
Veber? Veber (GSK) filter: implemented from |
0.0 |
Egan? Egan (Pharmacia) filter: implemented from |
0.0 |
Muegge? Muegge (Bayer) filter: implemented from |
1.0 |
Bioavailability Score? Abbott Bioavailability Score: Probability of F > 10% in rat |
0.55 |
PAINS? Pan Assay Interference Structures: implemented from |
0.0 alert |
Brenk? Structural Alert: implemented from |
0.0 alert: heavy_metal |
Leadlikeness? Leadlikeness: implemented from |
No; 1 violation:MW<1.0 |
Synthetic accessibility? Synthetic accessibility score: from 1 (very easy) to 10 (very difficult) |
1.62 |
* 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 |
---|---|---|
83% | With phenylsilane; potassium hydroxide; In tetrahydrofuran; for 4h;Schlenk technique; Inert atmosphere; Reflux; | General procedure: Isobenzofuran-1(3H)-one (0.4 mmol), KOH (0.4 mmol), PhSiH3 (1.2 mmol), dried THF (2 mL) were charged in a Schlenk tube(15 mL) under N2 atmosphere. The mixture was refluxed for 4 h. After cooling to rt, the reaction was quenched with EtOH(0.5-1 mL). Solvent was removed under reduced pressure and the crude residue was purified by column chromatography on silica gel with petroleum ether-ethyl acetate as the eluent to afford the desired product. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With sodium hydrogensulfite; sodium chloride; In water; ethyl acetate; for 0.25h; | 100mL and 150mL o-xylene was added dichloromethane 1000mL four-necked flask, 3g of zinc powder, placed on a magnetic stirrer, to 200r / min speed stirring 10min; At the end of the flask was introduced chlorine gas, aeration rate was washed with 10mL / min, aeration time was 10min, the reaction was allowed to stand after the aeration 1h, with a concentration of 10percent sodium hydroxide solution to colorless, into a distillation apparatus, was heated to 70 , dichloromethane was removed by distillation, to precipitate a white solid; white solid was placed in the above-described three-necked flask equipped with a thermometer, a condenser and a stirrer was charged with 50g and 10g of glacial acetic acid and potassium permanganate 3g solid sodium hydroxide, transferred to the water bath temperature was raised to 70 deg.] C shaking bed oscillating reaction 1h, placed in a rotary evaporator, heated to 80 , rotary evaporated to remove acetic acid to give white crystals; added 200mL ethyl acetate equipped with a stirrer and a thermometer four flask, 50g and 20g of sodium chloride sodium hydrogen sulfite and 800mL of distilled water, start agitator 500r / min stirring speed at the stirring process, the white crystals obtained above was added 5 min the flask, stirring was continued for 10min; after stirring was complete, 300mL layered ethyl acetate, poured into a separatory funnel and the organic layer was separated, was added 20mL of 10percent concentration sodium hydroxide solution to wash pale yellow, ethyl acetate was distilled off; the mixture of ethyl acetate was distilled off after added 20g of iodine chlorobenzene and 3g magnesium, and 50mL tetrahydrofuran, placed in an ultrasonic shaker, the ultrasonic oscillating reaction 10min, ultrasonic frequency of 25KHz, ultrasonic power 100W, ultrasound was added 50mL reaction was continued concentration of 95percent ethanol solution and immediately transferred to an ice bath pot was allowed to stand at 4 6h, until no precipitation, transferred to a Buchner funnel after filtration to give 1- (4-iodophenyl) -5-chloro-isobenzofuran . |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With oxygen; In acetic acid; xylene; at 35 - 40℃;Purification / work up; | Other experiments were carried out on actual oxidation mixtures from reactions of 3- and 4-chloroxylene with oxygen in acetic acid in the presence of a catalyst. In some cases the catalyst components were removed by precipitation, for example with oxalic acid, but the low levels of metals present in those samples still containing catalyst components did not affect the solubility characteristics of the organic species. At least a portion of oxidation reaction mixture was distilled in vacuo to remove acetic acid, leaving a solid residue which was dissolved in water. The extraction of a 30 wt. percent aqueous solution of 3- and 4-chloroxylene oxidation mixture was carried out with xylene. Six extractions were made starting with 130 kilograms (kg.) of solution extracting the aqueous phase with 155 kg. of xylene. At the beginning the temperature was approximately 35 C., and later was raised to 40 C. to present the crystallization of chlorophthalic acid. The results of extraction are shown Table 5. Unless noted, the values in the table represent relative percentages in the composition of the designated components (total percentage equals 100percent). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With NaCN; triphenylphosphine;nickel dichloride; In tetrahydrofuran; water; acetonitrile; | Example 5 Under a nitrogen atmosphere, a mixture of NiCl2 (0.2 g, 0.0015 mol) and triphenylphosphine (1.6 g, 0.0061 mol) in acetonitrile (80 ml)was heated at reflux for 45 minutes. After cooling to room temperature, zinic powder was added (0.39 g, 0.006 mol) at stirred for 15 minutes before a solution of <strong>[54109-03-4]5-chloro-3H-isobenzofuran-1-one</strong> (3.4 g, 0.02 mol) in THF (40 mL) was added. After stirring for a further 10 minutes, NaCN (1.1 g, 0.021 mol) was added and the reaction heated at 70° C. for 3 hrs, cooled, diluted with acetonitrile (50 mL), and then filtered through celite. The filtrate was concentrated under reduced pressure and the residue was refluxed in water (150 mL) for 10 minutes and allowed to cool to room temperature. Filtration and followed by drying in vacuo give the crude 5-cyano-3H-isobenzofuran-1-one (2.5 g). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With diisobutylaluminum hydride; In dichloromethane; toluene; | a) 5-Chloro-1,3-dihydro-2-benzofuran-1-ol To a solution of <strong>[54109-03-4]5-chlorophthalide</strong> (3.64 g, 21.6 mmol) in dichloromethane (100 mL) at -78° C. was added di-isobutylaluminium hydride (1M in toluene) (23.8 mL, 23.8 mmol) dropwise. After 1 h the reaction mixture was quenched with a saturated solution of sodium tartrate (250 mL), allowed to warm to room temperature and stirred for 1h. The layers were separated and the aqueous layer extracted with dichloromethane. The combined organic layers were dried (MgSO4), filtered and concentrated in vacuo to yield the title compound as a white solid. |
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