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CAS No. : | 24589-89-7 | MDL No. : | MFCD02257408 |
Formula : | C9H7BrO4 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | KXRYNWDCFUKVNN-UHFFFAOYSA-N |
M.W : | 259.05 | Pubchem ID : | 968879 |
Synonyms : |
|
Num. heavy atoms : | 14 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.11 |
Num. rotatable bonds : | 4 |
Num. H-bond acceptors : | 4.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 52.6 |
TPSA : | 63.6 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) : | -6.67 cm/s |
Log Po/w (iLOGP) : | 1.44 |
Log Po/w (XLOGP3) : | 1.71 |
Log Po/w (WLOGP) : | 1.73 |
Log Po/w (MLOGP) : | 1.15 |
Log Po/w (SILICOS-IT) : | 1.96 |
Consensus Log Po/w : | 1.6 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.56 |
Log S (ESOL) : | -2.58 |
Solubility : | 0.687 mg/ml ; 0.00265 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.66 |
Solubility : | 0.565 mg/ml ; 0.00218 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -2.72 |
Solubility : | 0.492 mg/ml ; 0.0019 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 0.0 |
Synthetic accessibility : | 1.95 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P280-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302-H315-H319-H332-H335 | Packing Group: | N/A |
GHS Pictogram: |
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* 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 |
---|---|---|
40% | at 100℃; for 20 h; Heating / reflux | To a mixture of 2-formyl-4-bromophenoxy acetic acid [(50G,] 0. [192MOL),] sodium acetate [(100G,] 1. 21mol) in acetic acid (250mL) at [100°C] was added acetic anhydride [(LOOML)] portions during a period of 3h. The reaction mixture was then refluxed for 20h. The solvent was removed by distillation and residue diluted with 3N HCl [(500ML)] and refluxed for 2h. The reaction mixture was then concentrated under vacuum and product extracted with pet. ether [(3X200ML).] The organic layer was washed with 10percent [NAHC03] solution and evaporated to give [5-BROMO-1-BENZOFURAN] [(15G,] 40percent) as a pale yellow liquid. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
94% | With lithium hydroxide; water In tetrahydrofuran at 20℃; for 24 h; | A mixture of ethyl-2-formyl-4-bromophenoxy acetate (60g, 0. [209MOL),] [LIOH] (7. 5g, [0.] [31MOL),] THF (250mL) and water (lOOmL) was stirred at RT for 24h. The reaction mixture was concentrated under reduce pressure and residue acidified with 1. 5N HCl to pH=2. The solid precipitate obtained was filtered and dried to give 4-bromo-2- formylphenoxy acetic acid [(50G,] 94percent). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
55% | With sodium hydroxide In tetrahydrofuran; water | Step A: (4-Bromo-2-formyl)phenoxyacetic acid. Monohydrate To a solution of 5-bromosalicylaldehyde (5.0 kg, 24.87 mol) in tetrahydrofuran (12.1 L) at 40° C. under a nitrogen atmosphere is added a solution of bromoacetic acid (3.8 kg, 27.42 mol) in water (50 L). The mixture is stirred at 40° C. and a solution of sodium hydroxide (2.09 kg, 52.29 mmol) in water (8.1 L) added over 20 min. The deep red solution is warmed to gentle reflux for 18 hours. Tetrahydrofuran (~7 L) is distilled from the reaction mixture at atmospheric pressure and the resultant yellow solution cooled to room temperature (25° C.). The pH is adjusted to 8+-0.2 by addition of saturated sodium bicarbonate solution. The resultant mixture is extracted with isopropylacetate (2*15 L) and the aqueous layer acidified to pH 3+-0.2 with concentrated hydrochloric acid (2.4 L). The resultant slurry is aged at 20° C. for 1 hour, filtered, and the cake washed with water (7 L). The product is air dried for 3 hours, and in vacuo overnight to give the product as a pale yellow solid (3.77 Kg, 55percent yield). |
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