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CAS No. : | 881302-73-4 | MDL No. : | MFCD06203347 |
Formula : | C8H7BO6 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | LCDXMCXNZRXUDH-UHFFFAOYSA-N |
M.W : | 209.95 | Pubchem ID : | 44118570 |
Synonyms : |
|
Num. heavy atoms : | 15 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.0 |
Num. rotatable bonds : | 3 |
Num. H-bond acceptors : | 6.0 |
Num. H-bond donors : | 4.0 |
Molar Refractivity : | 50.19 |
TPSA : | 115.06 Ų |
GI absorption : | High |
BBB permeant : | No |
P-gp substrate : | No |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -7.67 cm/s |
Log Po/w (iLOGP) : | 0.0 |
Log Po/w (XLOGP3) : | -0.12 |
Log Po/w (WLOGP) : | -1.24 |
Log Po/w (MLOGP) : | -0.45 |
Log Po/w (SILICOS-IT) : | -1.89 |
Consensus Log Po/w : | -0.74 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.56 |
Log S (ESOL) : | -1.16 |
Solubility : | 14.4 mg/ml ; 0.0685 mol/l |
Class : | Very soluble |
Log S (Ali) : | -1.84 |
Solubility : | 3.01 mg/ml ; 0.0144 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -0.04 |
Solubility : | 190.0 mg/ml ; 0.906 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 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 |
---|---|---|
0.280 g | In tetrahydrofuran; toluene |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
65% | N, N, N', N' - four-biphenyl multi-carboxylic acid aryl diamine compound (3) preparation: under the protection of nitrogen, to 10 ml of the reaction tube Schlek (water-free oxygen-free operation often for a glass instrument) adding 1.0mmol 4, 4 '- dibromo biphenyl, 3.0mmol double (4 - bromophenyl) amine, 0.10mmol palladium chloride, 0.10mmol tert-butylphenol (2', 4 ', 6' - triisopropyl - 3, 6 - dimethoxy biphenyl -2 - yl) phosphine, 6.0mmol tert butoxide potassium, and 5 ml dioxane, replace the nitrogen reaction tube 3 times, then under magnetic stirring for oil bath is heated to 110 C, reaction refluxing 48 hours. To room temperature; and then to the reaction solution, 8.0mmol 3, 5 - two carboxyl boric acid, 0.10mmol palladium acetate, 0.10mmol 2 '- dicyclohexyl phosphino - 2, 6 - II - I - propyl -4 - sulphur acid radical - 1, 1' - biphenyl sodium, 16.0mmol cesium carbonate, and 200mmol water; then under magnetic stirring for oil bath is heated to 110 C, reaction refluxing 48 hours. To room temperature; filtering the obtained solid employ 20 ml in water, aqueous solution of concentrated hydrochloric acid for adjusting the PH to 1, room temperature stirring 10h after, filtering, washing with ethanol, drying to obtain products 3, yield 65%. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
66% | N, N, N', N' - four-biphenyl multi-carboxylic acid aryl diamine compound (8) preparation: under the protection of nitrogen, to 10 ml of the reaction tube Schlek (water-free oxygen-free operation often for a glass instrument) adding 1.0mmol 2, 7 '- two iodine Philippines, 2.5mmol double (4 - iodo phenyl) amine, 0.07mmol palladium acetate, 0.08mmol tert-butylphenol (2', 4 ', 6' - triisopropyl - 3, 6 - dimethoxy biphenyl -2 - yl) phosphine, 5.0mmol tert butoxide potassium, and 5 ml dioxane, replace the nitrogen reaction tube 3 times, then in the oil bath for magnetic stirring under heating to 110 C, reaction refluxing 30 hours. To room temperature; and then to the reaction solution, 7.0mmol 3, 5 - two carboxyl boric acid, 0.10mmol palladium acetate, 0.10mmol 2 '- dicyclohexyl - 2, 6 - dimethoxy -3 - sulfonic acid 1, 1' - biphenyl sodium salt, 12.0mmol cesium carbonate, and 160mmol water; then under magnetic stirring for oil bath is heated to 100 C, reaction refluxing 48 hours. To room temperature; filtering the obtained solid employ 20 ml in water, aqueous solution of concentrated hydrochloric acid for adjusting the PH to 1, room temperature stirring 10h after, filtering, washing with ethanol, drying to obtain products 8, yield 66%. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
62% | 1.0mmol 4, 4 '- two bromine dinaphthalenes, 2.4mmol double (4 - bromophenyl) amine, 0.07mmol palladium chloride, 0.07mmol tert-butylphenol (2', 4 ', 6' - triisopropyl - 3, 6 - dimethoxy biphenyl -2 - yl) phosphine, 6.0mmol tert butoxide potassium, and 5 ml dioxane, replace the nitrogen reaction tube 3 times, then under magnetic stirring for oil bath is heated to 110 C, reaction refluxing 48 hours. To room temperature; and then to the reaction solution, 6.0mmol 3, 5 - two carboxyl boric acid, 0.10mmol palladium acetate, 0.10mmol 2 '- dicyclohexyl - 2, 6 - dimethoxy -3 - sulfonic acid 1, 1' - biphenyl sodium salt, 14.0mmol potassium carbonate, and 200mmol water; then under magnetic stirring for oil bath is heated to 110 C, reaction refluxing 30 hours. To room temperature; filtering the obtained solid employ 20 ml in water, aqueous solution of concentrated hydrochloric acid for adjusting the PH to 1, room temperature stirring 8h after, filtering, washing with ethanol, drying to obtain products 15, yield 62%. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
60% | N, N, N', N' - four-biphenyl multi-carboxylic acid aryl diamine compound (18) preparation: under the protection of nitrogen, to 10 ml of the reaction tube Schlek (water-free oxygen-free operation often for a glass instrument) adding 1.0mmol 5 - bromo -2 - (4 - bromophenyl) pyridine, 3.0mmol double (4 - iodo phenyl) amine, 0.06mmol palladium acetate, 0.06mmol dicyclohexyl (3, 6 - dimethoxy -2 ', 4', 6 '- three isopropyl (1, 1' - biphenyl) -2 - yl) phosphine, 5.0mmol potassium tert-butanol, and 5 ml toluene, replace the nitrogen reaction tube 3 times, then in the oil bath for magnetic stirring under heating to 90 C, reaction reflux 24 hours. To room temperature; and then to the reaction solution, 6.0mmol 3, 5 - two carboxyl boric acid, 0.08mmol palladium acetate, 0.10mmol 2 '- dicyclohexyl phosphino - 2, 6 - II - I - propyl -4 - sulphur acid radical - 1, 1' - biphenyl sodium, 10.0mmol sodium carbonate, and 160mmol water; then under magnetic stirring for oil bath is heated to 100 C, reaction reflux 24 hours. To room temperature; filtering the obtained solid employ 20 ml in water, aqueous solution of concentrated hydrochloric acid for adjusting the PH to 1, room temperature stirring 8h after, filtering, washing with ethanol, drying to obtain products 18, yield 60%. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
62% | N, N, N', N' - four-biphenyl multi-carboxylic acid aryl diamine compound (21) preparation: under the protection of nitrogen, to 10 ml of the reaction tube Schlek (water-free oxygen-free operation often for a glass instrument) adding 1.0mmol 3, 8 - II bromophenylacetic and quinoline, 2.6mmol double (4 - iodo phenyl) amine, 0.05mmol palladium acetate, 0.08mmol tert-butylphenol (2 ', 4', 6' - triisopropyl - 3, 6 - dimethoxy biphenyl -2 - yl) phosphine, 6.0mmol tert butoxide sodium, and 5 ml dioxane, replace the nitrogen reaction tube 3 times, then in the oil bath for magnetic stirring under heating to 110 C, reaction refluxing 30 hours. To room temperature; and then to the reaction solution, 6.0mmol 3, 5 - two carboxyl boric acid, 0.05mmol palladium acetate, 0.050mmol 2 '- dicyclohexyl phosphino - 2, 6 - II - I - propyl -4 - sulphur acid radical - 1, 1' - biphenyl sodium, 10.0mmol cesium carbonate, and 200mmol water; then under magnetic stirring for oil bath is heated to 110 C, reaction reflux 24 hours. To room temperature; filtering the obtained solid employ 20 ml in water, aqueous solution of concentrated hydrochloric acid for adjusting the PH to 1, room temperature stirring 8h after, filtering, washing with ethanol, drying to obtain products 21, yield 62%. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
70% | N, N, N', N' - four-biphenyl multi-carboxylic acid aryl diamine compound (24) preparation: under the protection of nitrogen, to 10 ml of the reaction tube Schlek (water-free oxygen-free operation often for a glass instrument) adding 1.0mmol 5, 5 '- two bromines are joint pyridine, 2.5mmol double (4 - bromophenyl) amine, 0.10mmol palladium acetate, 0.10mmol tert-butylphenol (2', 4 ', 6' - triisopropyl - 3, 6 - dimethoxy biphenyl -2 - yl) phosphine, 6.0mmol tert butoxide potassium, and 5 ml toluene, replace the nitrogen reaction tube 3 times, then in the oil bath for magnetic stirring under heating to 100 C, reaction refluxing 48 hours. To room temperature; and then to the reaction solution, 8.0mmol 3, 5 - two carboxyl boric acid, 0.06mmol palladium acetate, 0.10mmol 2 '- dicyclohexyl phosphino - 2, 6 - II - I - propyl -4 - sulphur acid radical - 1, 1' - biphenyl sodium, 16.0mmol cesium carbonate, and 200mmol water; then under magnetic stirring for oil bath is heated to 100 C, reaction refluxing 48 hours. To room temperature; filtering the obtained solid employ 20 ml in water, aqueous solution of concentrated hydrochloric acid for adjusting the PH to 1, room temperature stirring 6h after, filtering, washing with ethanol, drying to obtain products 24, yield 70%. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
78% | N, N, N', N' - four-biphenyl multi-carboxylic acid aryl diamine compound (27) preparation: under the protection of nitrogen, to 10 ml of the reaction tube Schlek (water-free oxygen-free operation often for a glass instrument) adding 1.0mmol 3, 8 - dibromo -1, 10 phenanthroline, 3.0mmol double (4 - iodo phenyl) amine, 0.08mmol palladium acetate, 0.08mmol tert-butylphenol (2 ', 4', 6' - triisopropyl - 3, 6 - dimethoxy biphenyl -2 - yl) phosphine, 6.0mmol tert butoxide sodium, and 5 ml dioxane, replace the nitrogen reaction tube 3 times, then in the oil bath for magnetic stirring under heating to 110 C, reaction refluxing 28 hours. To room temperature; and then to the reaction solution, 8.0mmol 3, 5 - two carboxyl boric acid, 0.06mmol palladium acetate, 0.06mmol 2 '- dicyclohexyl phosphino - 2, 6 - II - I - propyl -4 - sulphur acid radical - 1, 1' - biphenyl sodium, 12.0mmol cesium carbonate, and 200mmol water; then under magnetic stirring for oil bath is heated to 110 C, reaction refluxing 36 hours. To room temperature; filtering the obtained solid employ 20 ml in water, aqueous solution of concentrated hydrochloric acid for adjusting the PH to 1, room temperature stirring 10h after, filtering, washing with ethanol, drying to obtain products 27, yield 66%. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 4 steps 1: sulfuric acid 2: tetrakis(triphenylphosphine) palladium(0); potassium carbonate / 1,4-dioxane; water / 24 h / 95 °C / Inert atmosphere 3: potassium hydroxide / water; tetrahydrofuran; ethanol 4: trifluoroacetic acid / dichloromethane / 40 °C |
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