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. : | 482628-23-9 | MDL No. : | MFCD28793139 |
Formula : | C8H10BFO4 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | YXCHYZQCQRCTOC-UHFFFAOYSA-N |
M.W : | 199.97 | Pubchem ID : | 22485600 |
Synonyms : |
|
Num. heavy atoms : | 14 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.25 |
Num. rotatable bonds : | 3 |
Num. H-bond acceptors : | 5.0 |
Num. H-bond donors : | 2.0 |
Molar Refractivity : | 49.21 |
TPSA : | 58.92 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) : | -6.9 cm/s |
Log Po/w (iLOGP) : | 0.0 |
Log Po/w (XLOGP3) : | 0.87 |
Log Po/w (WLOGP) : | -0.06 |
Log Po/w (MLOGP) : | 0.18 |
Log Po/w (SILICOS-IT) : | -0.29 |
Consensus Log Po/w : | 0.14 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -1.75 |
Solubility : | 3.58 mg/ml ; 0.0179 mol/l |
Class : | Very soluble |
Log S (Ali) : | -1.69 |
Solubility : | 4.07 mg/ml ; 0.0204 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -1.83 |
Solubility : | 2.97 mg/ml ; 0.0149 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.24 |
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 |
---|---|---|
In hexane; | EXAMPLE 22 N,N'-Bis[2-(4-fluoro-3,5-dimethoxyphenyl)-5-pyridyl]-N,N'-dimethyletylenediamine dimethanesulfonate Following the procedure of Example 1, an oil was obtained from N,N'-bis(2-trifluoromethanesulfonyloxy-5-pyridyl)-N,N'-dimethylethylenediamine (150.0 mg, 0.280 5 mmol) synthesised as described in Reference Example 1 and <strong>[482628-23-9]4-fluoro-3,5-dimethoxyphenylboronic acid</strong> (167.0 mg, 0.840 mmol). Hexane was added to the oil and the resulting precipitate was collected by filtration to provide N,N'-bis[2-(4-fluoro-3,5-dimethoxyphenyl)-5-pyridyl]-N,N'-dimethylethylenediamine as a yellow crystalline powder (160.0 mg; quantitative). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
EXAMPLE 38 1,4-Bis[5-(4-fluoro-3,5-dimethoxyphenyl)-2-pyridyl]hexahydro-1,4-diazepine Following the procedure of Example 1, the title compound was obtained as a pale yellow amorphous powder (138.9 mg, yield: 93%) from 1,4-bis(5-bromo-2-pyridyl)hexahydro-1,4-diazepine (110.0 mg, 0.270 mmol) synthesised in Reference Example 1 and <strong>[482628-23-9]4-fluoro-3,5-dimethoxyphenylboronic acid</strong> (160.0 mg, 0.800 mmol) synthesised from 1-bromo-4-fluoro-3,5-dimethoxybenzene (JP 10-87543A) synthesised by a similar procedure to that described in Reference Example 2. 1H-NMR (CDCl3) delta: 2.16 (tt, J=6.0, 6.03 Hz, 2 H), 3.64 (dd, J 6.0, 6.0 Hz, 4 H), 3.93 (s, 12 H), 3.95 (s, 4 H), 6.62 (d, J=9.0 Hz, 2 H), 6.71 (d, 4JHF=6.0 Hz, 4 H), 7.63 (dd, J=3.0, 9.0 Hz, 2 H), 8.36 (d, J=3.0 Hz, 2 H). |
[ 854778-31-7 ]
(4-Fluoro-3-methoxyphenyl)boronic acid
Similarity: 0.98
[ 2377608-62-1 ]
(3-(2-Fluorophenoxy)phenyl)boronic acid
Similarity: 0.95
[ 925910-42-5 ]
(3,4-Difluoro-5-methoxyphenyl)boronic acid
Similarity: 0.93
[ 949146-39-8 ]
(3-Fluoro-2,4-dimethoxyphenyl)boronic acid
Similarity: 0.93
[ 309977-94-4 ]
(3-Fluoro-2,6-dimethoxyphenyl)boronic acid
Similarity: 0.93
[ 854778-31-7 ]
(4-Fluoro-3-methoxyphenyl)boronic acid
Similarity: 0.98
[ 2377608-62-1 ]
(3-(2-Fluorophenoxy)phenyl)boronic acid
Similarity: 0.95
[ 925910-42-5 ]
(3,4-Difluoro-5-methoxyphenyl)boronic acid
Similarity: 0.93
[ 949146-39-8 ]
(3-Fluoro-2,4-dimethoxyphenyl)boronic acid
Similarity: 0.93
[ 309977-94-4 ]
(3-Fluoro-2,6-dimethoxyphenyl)boronic acid
Similarity: 0.93
[ 854778-31-7 ]
(4-Fluoro-3-methoxyphenyl)boronic acid
Similarity: 0.98
[ 2377608-62-1 ]
(3-(2-Fluorophenoxy)phenyl)boronic acid
Similarity: 0.95
[ 925910-42-5 ]
(3,4-Difluoro-5-methoxyphenyl)boronic acid
Similarity: 0.93
[ 949146-39-8 ]
(3-Fluoro-2,4-dimethoxyphenyl)boronic acid
Similarity: 0.93
[ 309977-94-4 ]
(3-Fluoro-2,6-dimethoxyphenyl)boronic acid
Similarity: 0.93
[ 854778-31-7 ]
(4-Fluoro-3-methoxyphenyl)boronic acid
Similarity: 0.98
[ 2377608-62-1 ]
(3-(2-Fluorophenoxy)phenyl)boronic acid
Similarity: 0.95
[ 925910-42-5 ]
(3,4-Difluoro-5-methoxyphenyl)boronic acid
Similarity: 0.93
[ 949146-39-8 ]
(3-Fluoro-2,4-dimethoxyphenyl)boronic acid
Similarity: 0.93
[ 309977-94-4 ]
(3-Fluoro-2,6-dimethoxyphenyl)boronic acid
Similarity: 0.93