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. : | 1109-15-5 | MDL No. : | MFCD00269813 |
Formula : | C18BF15 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | OBAJXDYVZBHCGT-UHFFFAOYSA-N |
M.W : | 511.98 | Pubchem ID : | 582056 |
Synonyms : |
|
Num. heavy atoms : | 34 |
Num. arom. heavy atoms : | 18 |
Fraction Csp3 : | 0.0 |
Num. rotatable bonds : | 3 |
Num. H-bond acceptors : | 15.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 83.35 |
TPSA : | 0.0 Ų |
GI absorption : | Low |
BBB permeant : | No |
P-gp substrate : | Yes |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -4.57 cm/s |
Log Po/w (iLOGP) : | 0.0 |
Log Po/w (XLOGP3) : | 6.83 |
Log Po/w (WLOGP) : | 10.59 |
Log Po/w (MLOGP) : | 10.82 |
Log Po/w (SILICOS-IT) : | 9.82 |
Consensus Log Po/w : | 7.61 |
Lipinski : | 2.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 1.0 |
Muegge : | 3.0 |
Bioavailability Score : | 0.17 |
Log S (ESOL) : | -7.51 |
Solubility : | 0.0000158 mg/ml ; 0.0000000308 mol/l |
Class : | Poorly soluble |
Log S (Ali) : | -6.64 |
Solubility : | 0.000118 mg/ml ; 0.00000023 mol/l |
Class : | Poorly soluble |
Log S (SILICOS-IT) : | -11.47 |
Solubility : | 0.0000000017 mg/ml ; 0.0 mol/l |
Class : | Insoluble |
PAINS : | 0.0 alert |
Brenk : | 3.0 alert |
Leadlikeness : | 2.0 |
Synthetic accessibility : | 3.4 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P264-P271-P280-P302+P352-P304+P340-P305+P351+P338-P312-P362-P403+P233-P501 | 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 |
---|---|---|
85% | In dichloromethane; at 20℃; for 0.5h; | To a clear solution of B(C6F5)3 (0.050 g, 0.098 mmol) in CH2Cl2 (5 mL) was added a colorless solution of <strong>[22034-13-5]4-bromo-benzo[2,1,3]thiadiazole</strong> (0.021 mg, 0.098 mmol) in CH2Cl2 (5 mL). The resulting yellow solution was allowed to stir for 30 minutes at room temperature. The solvent was removed in vacuo and the resulting solid washed with pentanes (2.x.10 mL) and dried under vacuum for 1 hour. The product was collected as a faint yellow solid. Recovered yield, 60 mg (85percent). Crystal's suitable for X-ray diffraction were grown via slow diffusion of pentane into a concentrated solution of 4 in CH2Cl2. Upon addition of excess B(C6F5)3 (3 equivalents total) to 4, no change in the 1H or 19F spectrum was observed from 25 to -50° C. 1H NMR (CD2Cl2): delta 8.02 (d, 3JH-H=8 Hz, 1H, benzothiadiazole-p-CH), 7.71 (dd, 3JH-H=8 Hz, 3JH-H=8 Hz, 1H, benzothiadiazole-m-CH), 7.50 (d, 3JH-H=8 Hz, 1H, benzothiadiazole-o-CH). {1H} NMR (CD2Cl2): delta -5.5 (bs). 13C{1H} NMR (CD2Cl2, -50° C.) partial: 152.79, (s, quaternary), 149.22 (s, quaternary), 148.90 (dm, 1JC-F=250 Hz, CF), 148.22 (dm, 1JC-F=250 Hz, CF), 146.55 (dm, 1JC-F=245 Hz, CF), 141.73 (dm, 1JC-F=245 Hz, CF), 140.85 (dm, 1JC-F=250 Hz, CF), 138.99 (dm, 1JC-F=240 Hz, CF), 137.05 (dm, 1JC-F=245 Hz, CF), 136.74 (s, benzothiadiazole-m-CH), 134.01 (s, benzothiadiazole-p-CH), 131.90 (dm, 1JC-F=250 Hz, CF), 117.22 (quaternary), 116.05 (s, benzothiadiazole-o-CH). 19F NMR (CD2Cl2): delta -125.2 (br, 1F, ortho-C6F5), -131.0 (br, 3F, ortho-C6F5), -135.2 (br, 1F, ortho-C6F5), -137.2 (br, 1F, ortho-C6F5), -154.5 (s, 1F, para-C6F5), -156.5 (br, 2F, para-C6F5), -161.6 (br, 2F, meta-C6F5), 163.8 (br, 4F, meta-C6F5). 19F NMR (CD2Cl2, -50° C.): delta -125.17 (m, 1F, 3JF-F=22 Hz, ortho-C6F5), -130.58 (m, 1F, 3JF-F=21 Hz, ortho-C6F5), -131.42 (m, 2F, 3JF-F=24 Hz, ortho-C6F5), -134.13 (m, 1F, 3JF-F=24 Hz, ortho-C6F5), -137.58 (m, 1F, 3JF-F=24 Hz, ortho-C6F5), -153.99 (m, 1F, 3JF-F=20 Hz, para-C6F5), -155.31 (m, 1F, 3JF-F=20 Hz, para-C6F5), -157.27 (m, 1F, 3JF-F=22 Hz, para-C6F5), -161.28 (m, 1F, 3JF-F=20 Hz, meta-C6F5), -162.91 (m, 1F, 3JF-F=20 Hz, meta-C6F5), -162.74 (m, 1F, 3JF-F=20 Hz, meta-C6F5), -163.33 (m, 1F, 3JF-F=20 Hz, meta-C6F5), -163.77 (m, 1F, 3JF-F=22 Hz, meta-C6F5), -164.03 (m, 1F, 3JF-F=22 Hz, meta-C6F5). UV-vis: lambdamax=355 nm. X-Ray: C24H3B1Br1F15N2S1. Space Group=P-1. Cell: a=10.82(15) , b=11.82(18) , c=12.36(18) , alpha=63.7(3)°, beta=75.1(3)°, gamma=84.1(4)°, V=1369(35) 3. R=0.0432percent, Rw=0.1132percent. GOF=1.027. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
62.3%; 18.9%; 9.4% | In dichloromethane-d2; at 20℃; for 0.166667h; | B(C6F5)3 (12.8 mg, 0.025 mmol) and 0.3 mL of CD2Cl2 were added to a J. Young-type nuclear magnetic tube.To the solution, 0.1 mL of C21H18NSiH (4aa) (7.8 mg, 0.025 mmol) and 0.2 mL of 1-methyl porphyrin (3.3 mg, 0.025 mmol) in CD2Cl2 were added respectively by syringe and mixed well.Ten minutes after the reaction, the solution is colorless and a nuclear magnetic test is performed.From the nuclear magnetic resonance spectrum, it is evident that the main product produced is C9H11N.C21H18NSiH.B(C6F5)3 (3f). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
83.3%; 8.8% | In dichloromethane-d2; at 20℃; for 0.166667h; | B(C6F5)3 (12.8 mg, 0.025 mmol) and 0.3 mL of CD2Cl2 were added to a J. Young-type nuclear magnetic tube.To the solution was added 0.1 mL of Ph2SiH2 (4.6 mg, 0.025 mmol) and 0.2 mL of 1-methyl porphyrin (3.3 mg, 0.025 mmol) in CD2Cl2, respectively, using a syringe.Mix evenly. After 10 minutes of reaction, the solution is colorless. Perform the nuclear magnetic test. From the nuclear magnetic proton spectrum.It can be clearly seen that the main product produced is C9H11N.PhSiH2.B(C6F5)3 (3e). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
83% | In tetrahydrofuran; at 20℃; for 24h; | 0.06 mol of tris(pentafluorophenyl)borane [B(C6F5)3] and 0.06 mol of <strong>[298-14-6]potassium hydrogencarbonate</strong> were dissolved in 20 ml of anhydrous tetrahydrofuran, and stirred well at room temperature for 24 h. Since <strong>[298-14-6]potassium hydrogencarbonate</strong> is hardly soluble in tetrahydrofuran, the initial system is a solid-liquid two phase, the solid phase is <strong>[298-14-6]potassium hydrogencarbonate</strong>, and the liquid phase is a solution of tris(pentafluorophenyl)borane [B(C6F5)3]tetrahydrofuran. After the reaction, the system was homogeneous, and <strong>[298-14-6]potassium hydrogencarbonate</strong> formed a complex with tris(pentafluorophenyl)borane [B(C6F5)3]. The solvent tetrahydrofuran was evaporated, and the residual solid was washed with hexane, and then dried under reduced pressure to give a white solid catalyst K2CO3-B(C6F5)3. The product obtained by reacting the product with tris(pentafluorophenyl)borane [B(C6F5)3] and potassium carbonate had the same structure in a yield of 83%. |