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. : | 10242-08-7 | MDL No. : | MFCD00079771 |
Formula : | C10H8O4 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | XZELWEMGWISCTP-UHFFFAOYSA-N |
M.W : | 192.17 | Pubchem ID : | 288638 |
Synonyms : |
|
Num. heavy atoms : | 14 |
Num. arom. heavy atoms : | 9 |
Fraction Csp3 : | 0.1 |
Num. rotatable bonds : | 2 |
Num. H-bond acceptors : | 4.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 49.67 |
TPSA : | 59.67 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | Yes |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -5.78 cm/s |
Log Po/w (iLOGP) : | 1.7 |
Log Po/w (XLOGP3) : | 2.38 |
Log Po/w (WLOGP) : | 2.14 |
Log Po/w (MLOGP) : | 0.8 |
Log Po/w (SILICOS-IT) : | 1.74 |
Consensus Log Po/w : | 1.75 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.56 |
Log S (ESOL) : | -2.87 |
Solubility : | 0.257 mg/ml ; 0.00133 mol/l |
Class : | Soluble |
Log S (Ali) : | -3.27 |
Solubility : | 0.102 mg/ml ; 0.000532 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -2.79 |
Solubility : | 0.311 mg/ml ; 0.00162 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.2 |
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 |
---|---|---|
92% | With sodium hydroxide In 1,4-dioxane at 20℃; for 2 h; | Under ice-cooling,2-hydroxy-5-methoxybenzaldehyde (3.0g, 20mmol) and anhydrous K2CO3 (3.3g,23.4mmol) (50ml) was dissolved in DMF, was slowly added dropwise ethylbromoacetate (3.3g, 20mmol). After dropping Bi, 0 ° C was stirred for 30min,then at 60 ° C in an oil bath, the reaction 12h. The reaction solution waspoured into ice water, over Filtered, the solid was dissolved in chloroform,dried over anhydrous Na2SO4, filtered, and spin dry the solvent, by silica gelcolumn chromatography, To give 3.24 g of a yellow solid (75percent yield), which was dissolved indioxane (30ml) was added 1N hydrogen Sodium hydroxide solution (15ml), stirredat room temperature 2h, the dioxane was evaporated to dryness, the residualliquid was poured into ice water, washed with diethyl Washed with methylenechloride, adjusting the PH value to 2, the solid was collected by filtration 2.68g (92percent yield), whichwas dissolved in methylene Dioxane (50ml), was added DIC (1.51g, 11.98mmol),after stirring at room temperature 1h, was added DMAP (0.24g, 1.96 mmol) anddimethyl hydroxyethyl phosphonate (1.84g, 10.95mmol), heated to reflux after6h, water and saturated brine The reaction solution was washed with water,dried over anhydrous magnesium sulfate, filtered and evaporated to dryness,ethyl acetate - petroleum ether system recrystallized To (dimethoxyphosphoryl)ethyl 5-methoxybenzofuran-2-carboxylate 3.67g (77percent yield), which was Was dissolved indichloromethane (50ml), was added trimethylsilyl bromide (9.85g, 64.8mmol) atroom temperature was stirred for 3h, with Quench with methanol, evaporated todryness to give the product 5-methoxy-benzofuran-2-carboxylic acid ethyl esterphosphono 2.38 g (yield, 74percent). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
100% | With boron tribromide In dichloromethane at -78 - 20℃; for 4 h; | Step 1: Preparation of 2-carboxy-5-hydroxybenzofuran. 2-Carboxy-5-methoxybenzofuran (1.0 g, 5.2 mmol) was dissolved in anhydrous dichloromethane (25 ml) and cooled to -78° C. A 1 M solution of borontribromide (15.6 ml) in dichloromethane was added slowly. The reaction mixture was allowed to warm to ambient temperature under an atmosphere of nitrogen, and stirred 4 hours. The solution was quenched with aqueous ammonium chloride (20 ml) and extracted with ethyl acetate. The aqueous layer was washed with water and dried over sodium sulfate. 0.9 g (100percent) of crude product was obtained. 1H NMR(CD3OD) δ=6.84 (dd, 1H), 6.95 (d, 1H), 7.17 (s, 1H), 7.32 (d, 1H). |
[ 122024-75-3 ]
3-(3-(Benzyloxy)phenyl)acrylic acid
Similarity: 0.83
[ 20073-19-2 ]
5-Bromo-6-methoxybenzofuran-2-carboxylic acid
Similarity: 0.83
[ 38157-08-3 ]
(E)-Ethyl 3-(4-(benzyloxy)-3-methoxyphenyl)acrylate
Similarity: 0.82
[ 1219-33-6 ]
5-(Benzyloxy)-4-oxo-4H-pyran-2-carboxylic acid
Similarity: 0.82
[ 97388-49-3 ]
2-(2-(Hydroxymethyl)phenoxy)acetic acid
Similarity: 0.81
[ 24673-56-1 ]
3-Methylbenzofuran-2-carboxylic acid
Similarity: 0.96
[ 56172-36-2 ]
5-Hydroxybenzofuran-2-carboxylic acid
Similarity: 0.89
[ 10242-11-2 ]
5-Bromobenzofuran-2-carboxylic acid
Similarity: 0.85
[ 122024-75-3 ]
3-(3-(Benzyloxy)phenyl)acrylic acid
Similarity: 0.83
[ 82788-37-2 ]
Methyl 6-methylbenzofuran-2-carboxylate
Similarity: 0.96
[ 24673-56-1 ]
3-Methylbenzofuran-2-carboxylic acid
Similarity: 0.96
[ 3199-61-9 ]
Ethyl benzofuran-2-carboxylate
Similarity: 0.95
[ 56172-36-2 ]
5-Hydroxybenzofuran-2-carboxylic acid
Similarity: 0.89