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. : | 73852-18-3 | MDL No. : | MFCD01074621 |
Formula : | C6H4BCl3O2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | JWWBOINZBOIAHR-UHFFFAOYSA-N |
M.W : | 225.26 | Pubchem ID : | 2734384 |
Synonyms : |
|
Num. heavy atoms : | 12 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.0 |
Num. rotatable bonds : | 1 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 2.0 |
Molar Refractivity : | 51.3 |
TPSA : | 40.46 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) : | -5.75 cm/s |
Log Po/w (iLOGP) : | 0.0 |
Log Po/w (XLOGP3) : | 2.71 |
Log Po/w (WLOGP) : | 1.33 |
Log Po/w (MLOGP) : | 2.06 |
Log Po/w (SILICOS-IT) : | 1.24 |
Consensus Log Po/w : | 1.47 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -3.25 |
Solubility : | 0.127 mg/ml ; 0.000565 mol/l |
Class : | Soluble |
Log S (Ali) : | -3.21 |
Solubility : | 0.138 mg/ml ; 0.000612 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -3.14 |
Solubility : | 0.162 mg/ml ; 0.000718 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.03 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P280-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302 | 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 |
---|---|---|
With potassium carbonate; silver carbonate;tetrakis(triphenylphosphine) palladium(0); In tetrahydrofuran; for 72.0h;Reflux; | A suspension of (6) (4.3g, lOmmol), <strong>[73852-18-3]2,4,6-trichlorophenyl boroninc acid</strong> (4.3g, 19mmol), tetrakis(triphenylphospine)palladium (0) (4.6g, 4mmol), K2C03 (3.0g, 21mmol) and Ag2C03 (8.6g, 31mmol) in THF (120ml) was heated at reflux for 72hrs. The reaction was cooled and filtered through celite. The filtrate was reduced onto silica and column chromatography (Si02; PE?3:2 PE:ether) gave a partially pure sample. Further chromatograph (Si02; 19: 1 DCM:MeOH) gave the title compound; (1.3g, 2.2mmol) NMR delta 7.96 (IH, d, J 8.5), 7.77 (IH, d, J 8.2), 7.59-7.71 (2H, m), 7.05-7.30 (4H, m), 6.80 (2H, d, J 8.5), 5.04-5.25 (3H, m), 3.67 (3H, s), 1.38 (9H, s);MS (m/e) 576 [M+H]+, Rt 1.23min (QC Method 2) | |
With potassium carbonate; silver carbonate;tetrakis(triphenylphosphine) palladium(0); In tetrahydrofuran; for 72.0h;Reflux; | [l-(4-Methoxy-benzyl)-2-oxo-5-(2,4,6-trichloro-phenyl)-2,3-dihydro-lH- benzo[e] [l,4]diazepin-3-yl]-carbamic acid tert-butyl ester (7)A suspension of [5-chloro-l-(4-methoxy-benzyl)-2-oxo-2,3-dihydro-lH- benzo[e][l,4]diazepin-3-yl]-carbamic acid tert-butyl ester (6) (4.3g, lOmmol), 2,4,6- trichlorophenyl boroninc acid (4.3g, 19mmol), tetrakis(triphenylphospine)palladium (0) (4.6g, 4mmol), K2C03 (3.0g, 21mmol) and Ag2C03 (8.6g, 31mmol) in THF (120ml) was heated at reflux for 72 h. The reaction mixture was cooled and filtered through celite. The filtrate was reduced onto silica and column chromatography (Si02; PE?3:2 PE:ether) gave a partially pure sample. Further chromatograph (Si02; 19: 1 DCM:MeOH) gave the title compound; (1.3g, 2.2mmol).NMR delta 7.96 (IH, d, J 8.5), 7.77 (IH, d, J 8.2), 7.59-7.71 (2H, m), 7.05-7.30 (4H, m), 6.80 (2H, d, J 8.5), 5.04-5.25 (3H, m), 3.67 (3H, s), 1.38 (9H, s);MS (m/e) 576 [M+H]+, Rt 1.23min (QC Method 1) | |
With potassium carbonate; silver carbonate;tetrakis(triphenylphosphine) palladium(0); In tetrahydrofuran; for 72.0h;Reflux; | [l-(4-Methoxy-benzyl)-2-oxo-5-(2,4,6-trichloro-phenyl)-2,3-dihydro-lH- benzo[e] [l,4]diazepin-3-yl]-carbamic acid tert-butyl ester (7)A suspension of [5-chloro-l-(4-methoxy-benzyl)-2-oxo-2,3-dihydro-lH- benzo[e][l,4]diazepin-3-yl]-carbamic acid tert-butyl ester (6) (4.3g, lOmmol), 2,4,6- trichlorophenyl boroninc acid (4.3g, 19mmol), tetrakis(triphenylphospine)palladium (0) (4.6g, 4mmol), K2C03 (3.0g, 21mmol) and Ag2C03 (8.6g, 31mmol) in THF (120ml) was heated at reflux for 72 h. The reaction mixture was cooled and filtered through celite. The filtrate was reduced onto silica and column chromatography (S1O2; PE?3:2 PE:ether) gave a partially pure sample. Further chromatograph (S1O2; 19: 1 DCM:MeOH) gave the title compound (1.3g, 2.2mmol).NMR delta 7.96 (IH, d, J 8.5), 7.77 (IH, d, J 8.2), 7.59-7.71 (2H, m), 7.05-7.30 (4H, m), 6.80 (2H, d, J 8.5), 5.04-5.25 (3H, m), 3.67 (3H, s), 1.38 (9H, s);MS (m/e) 576 [M+H]+, Rt 1.23min (QC Method 1) |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
77% | With tetrakis(triphenylphosphine) palladium(0); potassium carbonate; In tetrahydrofuran; water; for 12.0h;Reflux; | 2-chloro-4,6-diphenyl-1,3,5-triazine 2-chlorobenzo [d] thiazole (30.0 g, 112.3 mmol) and (2) in a nitrogen atmosphere. , 4,6-trichlorophenyl) boronic acid ((2,4,6-trichlorophenyl) boronic acid) (25.2 g,112.3 mmol) was added to 300 ml of tetrahydrofuran and stirred and refluxed. Thereafter, potassium carbonate (46.6 g, 337.0 mmol) was dissolved in 100 ml of water, sufficiently stirred, and then tetrakistriphenyl-phosphinopalladium (3.9 g, 3 mol%) was added thereto. After the reaction for 12 hours, the temperature was lowered to room temperature, the organic layer and the water layer were separated, and the organic layer was distilled under reduced pressure. The distillate was extracted with chloroform and water, and the organic layer was dried over magnesium sulfate. The organic layer was dried and recrystallized with ethyl acetate to prepare F-1 (27.7 g, 77%). |
[ 68716-47-2 ]
2,4-Dichlorophenylboronic acid
Similarity: 0.92
[ 220210-55-9 ]
2,4,5-Trichlorophenylboronic acid
Similarity: 0.87
[ 212779-19-6 ]
2,3,5-Trichlorophenylboronic acid
Similarity: 0.85
[ 151169-74-3 ]
2,3-Dichlorophenylboronic acid
Similarity: 0.85
[ 68716-47-2 ]
2,4-Dichlorophenylboronic acid
Similarity: 0.92
[ 220210-55-9 ]
2,4,5-Trichlorophenylboronic acid
Similarity: 0.87
[ 212779-19-6 ]
2,3,5-Trichlorophenylboronic acid
Similarity: 0.85
[ 151169-74-3 ]
2,3-Dichlorophenylboronic acid
Similarity: 0.85
[ 68716-47-2 ]
2,4-Dichlorophenylboronic acid
Similarity: 0.92
[ 220210-55-9 ]
2,4,5-Trichlorophenylboronic acid
Similarity: 0.87
[ 212779-19-6 ]
2,3,5-Trichlorophenylboronic acid
Similarity: 0.85
[ 151169-74-3 ]
2,3-Dichlorophenylboronic acid
Similarity: 0.85