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. : | 900174-62-1 | MDL No. : | MFCD08701724 |
Formula : | C8H10BClO3 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | WYEAKFIRTXVYNS-UHFFFAOYSA-N |
M.W : | 200.43 | Pubchem ID : | 23005379 |
Synonyms : |
|
Num. heavy atoms : | 13 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.25 |
Num. rotatable bonds : | 3 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 2.0 |
Molar Refractivity : | 52.58 |
TPSA : | 49.69 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) : | -6.25 cm/s |
Log Po/w (iLOGP) : | 0.0 |
Log Po/w (XLOGP3) : | 1.79 |
Log Po/w (WLOGP) : | 0.42 |
Log Po/w (MLOGP) : | 0.92 |
Log Po/w (SILICOS-IT) : | 0.23 |
Consensus Log Po/w : | 0.67 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.35 |
Solubility : | 0.887 mg/ml ; 0.00443 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.45 |
Solubility : | 0.708 mg/ml ; 0.00353 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -2.44 |
Solubility : | 0.724 mg/ml ; 0.00361 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.16 |
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 |
---|---|---|
57% | Stage #1: With n-butyllithium In tetrahydrofuran; hexane at -78℃; for 0.666667 h; Stage #2: With Triisopropyl borate In tetrahydrofuran; hexane at -78℃; for 18 h; Stage #3: With hydrogenchloride; water In tetrahydrofuran; hexane |
To a solution of Intermediate 15A (3.8 g, 16 mmol) in THF (20 mL) at -78° C. was added n-BuLi (1.6 M in hexanes, 13.6 mL, 21.8 mmol). The mixture was stirred at -78° C. for 40 min before triisopropyl borate (7.43 mL, 32 mmol) was added. The reaction was left stirring from -78° C. to rt over 18 h. It was quenched with 1.0 N HCl (50 mL), extracted with EtOAc, washed with brine and dried over Na2SO4. The crude residue was purified by flash column chromatography (CH2Cl2: EtOAc:MeOH=50:50:1) to give 1.85 g (57percent) of Intermediate 15B as a white solid. 1H NMR (400 MHz, CDCl3) δ ppm 1.53 (t, J=7.03 Hz, 3 H) 4.23 (d, J=7.03 Hz, 2 H) 7.48 (d, J=7.91 Hz, 1 H) 7.66 (d, J=6.15 Hz, 2 H). |
[ 89694-47-3 ]
(4-Chloro-3-methoxyphenyl)boronic acid
Similarity: 0.97
[ 915201-06-8 ]
(4-Chloro-3-hydroxyphenyl)boronic acid
Similarity: 0.90
[ 179898-50-1 ]
(3-Chloro-2-methoxyphenyl)boronic acid
Similarity: 0.88
[ 182344-13-4 ]
(3-Chloro-4-hydroxyphenyl)boronic acid
Similarity: 0.87
[ 313545-44-7 ]
2-Chloro-4-ethoxyphenylboronic acid
Similarity: 0.86
[ 89694-47-3 ]
(4-Chloro-3-methoxyphenyl)boronic acid
Similarity: 0.97
[ 915201-06-8 ]
(4-Chloro-3-hydroxyphenyl)boronic acid
Similarity: 0.90
[ 179898-50-1 ]
(3-Chloro-2-methoxyphenyl)boronic acid
Similarity: 0.88
[ 182344-13-4 ]
(3-Chloro-4-hydroxyphenyl)boronic acid
Similarity: 0.87
[ 313545-44-7 ]
2-Chloro-4-ethoxyphenylboronic acid
Similarity: 0.86
[ 89694-47-3 ]
(4-Chloro-3-methoxyphenyl)boronic acid
Similarity: 0.97
[ 915201-06-8 ]
(4-Chloro-3-hydroxyphenyl)boronic acid
Similarity: 0.90
[ 179898-50-1 ]
(3-Chloro-2-methoxyphenyl)boronic acid
Similarity: 0.88
[ 182344-13-4 ]
(3-Chloro-4-hydroxyphenyl)boronic acid
Similarity: 0.87
[ 313545-44-7 ]
2-Chloro-4-ethoxyphenylboronic acid
Similarity: 0.86
[ 89694-47-3 ]
(4-Chloro-3-methoxyphenyl)boronic acid
Similarity: 0.97
[ 179898-50-1 ]
(3-Chloro-2-methoxyphenyl)boronic acid
Similarity: 0.88
[ 313545-44-7 ]
2-Chloro-4-ethoxyphenylboronic acid
Similarity: 0.86
[ 89694-46-2 ]
2-Chloro-5-methoxyphenylboronic Acid
Similarity: 0.86
[ 175883-60-0 ]
(3-Chloro-4-methoxyphenyl)boronic acid
Similarity: 0.83