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. : | 886593-45-9 | MDL No. : | MFCD09992905 |
Formula : | C9H13BO3 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | DPIDNFWCDMXMDY-UHFFFAOYSA-N |
M.W : | 180.01 | Pubchem ID : | 55267383 |
Synonyms : |
|
Num. heavy atoms : | 13 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.33 |
Num. rotatable bonds : | 2 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 3.0 |
Molar Refractivity : | 51.89 |
TPSA : | 60.69 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 : | Yes |
Log Kp (skin permeation) : | -7.02 cm/s |
Log Po/w (iLOGP) : | 0.0 |
Log Po/w (XLOGP3) : | 0.53 |
Log Po/w (WLOGP) : | -0.51 |
Log Po/w (MLOGP) : | 0.38 |
Log Po/w (SILICOS-IT) : | -0.56 |
Consensus Log Po/w : | -0.03 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -1.5 |
Solubility : | 5.7 mg/ml ; 0.0317 mol/l |
Class : | Very soluble |
Log S (Ali) : | -1.38 |
Solubility : | 7.58 mg/ml ; 0.0421 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -1.53 |
Solubility : | 5.25 mg/ml ; 0.0292 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.63 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P305+P351+P338 | 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 |
---|---|---|
13% | Stage #1: With n-butyllithium In tetrahydrofuran; hexanes at -78℃; for 3.5 h; Stage #2: at 20℃; for 72 h; |
PREPARATION 33; 2-(4-phenylboronic acid)propan-2-ol. n-BuLi (2.5 M in hexanes, 1.00 mL, 2.5 mmol) was added to a -78°C solution of PP51 (0.50 g, 2.33 mmol) in THF (20 mL). After 1.5 hrs, an additional 0.95 mL n-BuLi (2.38 mmol) was added and the mixture was stirred for 2 additional hrs. Triisopropyl borate (1.08 mL, 4.66 mmol) was added and the reaction was warmed to rt and stirred for 3 days. 1 N HCI was added and the mixture was extracted 3x with EtOAc. The extracts were washed with brine, dried (MgSO4) and concentrated to give 0.29 g of crude product. Chromatography, first flushing with 50percent EtOAc/ hexanes and then eluting with 10percent MeOH/EtOAc, gave partially EPO <DP n="77"/>pure material which was then triturated with ether to yield 51 mg (13percent) of PP33 as a white solid: NMR (MeOH-d4) 7.67 (d, J = 8.3 Hz, 1 H), 7.54 (d, J = 7.88 Hz, 1 H), 7.45-7.40 (m, 2H), 1.97 (s, 6H). |
[ 1036760-03-8 ]
(3-(1-Hydroxyethyl)phenyl)boronic acid
Similarity: 0.96
[ 518336-20-4 ]
(4-(1-Hydroxyethyl)phenyl)boronic acid
Similarity: 0.96
[ 59016-93-2 ]
4-(Hydroxymethyl)benzeneboronic acid
Similarity: 0.86
[ 87199-15-3 ]
3-(Hydroxymethyl)phenylboronic acid
Similarity: 0.84
[ 1036760-03-8 ]
(3-(1-Hydroxyethyl)phenyl)boronic acid
Similarity: 0.96
[ 518336-20-4 ]
(4-(1-Hydroxyethyl)phenyl)boronic acid
Similarity: 0.96
[ 59016-93-2 ]
4-(Hydroxymethyl)benzeneboronic acid
Similarity: 0.86
[ 87199-15-3 ]
3-(Hydroxymethyl)phenylboronic acid
Similarity: 0.84
[ 1036760-03-8 ]
(3-(1-Hydroxyethyl)phenyl)boronic acid
Similarity: 0.96
[ 518336-20-4 ]
(4-(1-Hydroxyethyl)phenyl)boronic acid
Similarity: 0.96
[ 59016-93-2 ]
4-(Hydroxymethyl)benzeneboronic acid
Similarity: 0.86
[ 87199-15-3 ]
3-(Hydroxymethyl)phenylboronic acid
Similarity: 0.84
[ 137756-89-9 ]
(4-(2-Hydroxyethyl)phenyl)boronic acid
Similarity: 0.82