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CAS No. : | 144104-59-6 | MDL No. : | MFCD01319013 |
Formula : | C8H8BNO2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | VHADYSUJZAPXOW-UHFFFAOYSA-N |
M.W : | 160.97 | Pubchem ID : | 2734361 |
Synonyms : |
|
Num. heavy atoms : | 12 |
Num. arom. heavy atoms : | 9 |
Fraction Csp3 : | 0.0 |
Num. rotatable bonds : | 1 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 3.0 |
Molar Refractivity : | 48.12 |
TPSA : | 56.25 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) : | -6.61 cm/s |
Log Po/w (iLOGP) : | 0.0 |
Log Po/w (XLOGP3) : | 0.95 |
Log Po/w (WLOGP) : | -0.15 |
Log Po/w (MLOGP) : | -0.24 |
Log Po/w (SILICOS-IT) : | -0.09 |
Consensus Log Po/w : | 0.09 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -1.93 |
Solubility : | 1.91 mg/ml ; 0.0119 mol/l |
Class : | Very soluble |
Log S (Ali) : | -1.72 |
Solubility : | 3.08 mg/ml ; 0.0191 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -2.16 |
Solubility : | 1.11 mg/ml ; 0.00687 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.7 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | 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 |
---|---|---|
25% | Stage #1: With sodium hydride In tetrahydrofuran at 0℃; for 0.25 h; Inert atmosphere Stage #2: With n-butyllithium In tetrahydrofuran; hexane at 0℃; for 0.166667 h; Inert atmosphere Stage #3: at 0 - 20℃; Inert atmosphere |
A dry and nitrogen-flushed three-necked flask, equipped with a magnetic stirrer and a septum, was charged with NaH (1.02 g, 42.5 mmol) in dry THF (80 mL). The 5-bromoindole (5.0 g, 25.5 mmol) was added dropwise to the solution under an N2 atmosphere at 0 °C, and the reaction mixture was stirred for 15 min. After that the n-BuLi (2.5 M in hexane, 15 mL, 37.5 mmol) was slowly added to the reaction mixture, and then the mixture was stirred for 10 mins. Next the triisopropyl borate (22 mL, 51 mmol) was added dropwise to the mixture. When the addition was complete, the mixture was warmed to room temperature overnight and stirred for 2 hours. The reaction mixture was quenched with saturated NH4Cl and stirred for 30 min. The organic layer was separated and the aqueous layer was extracted with EtOAc. The combined organic layer was washed with water and brine, and dried over Na2SO4. After completely removing the solvent, the residue was treated with EtOAc/petroleum ether and filtered to afford 1H-indol-5-ylboronic acid (b1) as colorless solid (1.02 g, 25percent yield). 2 1H-NMR (DMSO-d6) δ 11.1 (s, 1H), 8.30 (s, 1H), 7.81 (d, 1H, J=8.1 Hz), 7.47 (d, 1H, J=8.1 Hz), 7.34 (s, 1H).13C-NMR (100 MHz, (DMSO-d6) δ 138.0, 128.0, 127.5, 127.4, 127.3, 125.4, 111.0, 102.0. |
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