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. : | 1905413-57-1 | MDL No. : | MFCD16994289 |
Formula : | C14H21BO3 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | LCJLMPOKWTVQIW-UHFFFAOYSA-N |
M.W : | 248.13 | Pubchem ID : | 72219443 |
Synonyms : |
|
Num. heavy atoms : | 18 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.57 |
Num. rotatable bonds : | 2 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 74.71 |
TPSA : | 38.69 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | Yes |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | Yes |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -5.44 cm/s |
Log Po/w (iLOGP) : | 0.0 |
Log Po/w (XLOGP3) : | 3.35 |
Log Po/w (WLOGP) : | 2.25 |
Log Po/w (MLOGP) : | 1.67 |
Log Po/w (SILICOS-IT) : | 2.21 |
Consensus Log Po/w : | 1.9 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -3.6 |
Solubility : | 0.0618 mg/ml ; 0.000249 mol/l |
Class : | Soluble |
Log S (Ali) : | -3.84 |
Solubility : | 0.0359 mg/ml ; 0.000145 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -4.22 |
Solubility : | 0.015 mg/ml ; 0.0000604 mol/l |
Class : | Moderately soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.98 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302-H315-H319 | 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 |
---|---|---|
98% | With (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; potassium acetate In 1,4-dioxane at 80℃; for 2h; Inert atmosphere; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 2 steps 1: sodium carbonate; (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride / water; tetrahydrofuran / 1 h / 85 °C / Inert atmosphere 2: triethylamine / dichloromethane / 2 h / 20 °C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 3 steps 1: sodium carbonate; (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride / water; tetrahydrofuran / 1 h / 85 °C / Inert atmosphere 2: triethylamine / dichloromethane / 2 h / 20 °C 3: hydrogen; palladium 10% on activated carbon / methanol / 2 h / 20 °C / 760.05 Torr |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 4 steps 1: sodium carbonate; (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride / water; tetrahydrofuran / 1 h / 85 °C / Inert atmosphere 2: triethylamine / dichloromethane / 2 h / 20 °C 3: hydrogen; palladium 10% on activated carbon / methanol / 2 h / 20 °C / 760.05 Torr 4: pyridine / dichloromethane / 16 h / 20 °C / Inert atmosphere |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 5 steps 1: sodium carbonate; (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride / water; tetrahydrofuran / 1 h / 85 °C / Inert atmosphere 2: triethylamine / dichloromethane / 2 h / 20 °C 3: hydrogen; palladium 10% on activated carbon / methanol / 2 h / 20 °C / 760.05 Torr 4: pyridine / dichloromethane / 16 h / 20 °C / Inert atmosphere 5: hydrogenchloride / methanol / 3 h / 0 - 20 °C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
22% | With (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; sodium carbonate In tetrahydrofuran; water at 85℃; for 1h; Inert atmosphere; |
[ 1362243-52-4 ]
2-Methyl-4-(2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)butan-2-ol
Similarity: 0.86
[ 1560648-02-3 ]
4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-ol
Similarity: 0.86
[ 1062555-59-2 ]
4,4,5,5-Tetramethyl-2-(2-(naphthalen-2-yl)phenyl)-1,3,2-dioxaborolane
Similarity: 0.85
[ 1400755-04-5 ]
(4-Methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)methanol
Similarity: 0.85
[ 1009303-77-8 ]
2-Methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenemethanol
Similarity: 0.84
[ 1362243-52-4 ]
2-Methyl-4-(2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)butan-2-ol
Similarity: 0.86
[ 1560648-02-3 ]
4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-ol
Similarity: 0.86
[ 1062555-59-2 ]
4,4,5,5-Tetramethyl-2-(2-(naphthalen-2-yl)phenyl)-1,3,2-dioxaborolane
Similarity: 0.85
[ 1400755-04-5 ]
(4-Methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)methanol
Similarity: 0.85
[ 1009303-77-8 ]
2-Methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenemethanol
Similarity: 0.84