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[ CAS No. 651030-56-7 ] {[proInfo.proName]}

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Chemical Structure| 651030-56-7
Chemical Structure| 651030-56-7
Structure of 651030-56-7 * Storage: {[proInfo.prStorage]}
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Product Details of [ 651030-56-7 ]

CAS No. :651030-56-7 MDL No. :MFCD18733920
Formula : C14H21BO3 Boiling Point : -
Linear Structure Formula :- InChI Key :NJOVPKLUJRKAGP-UHFFFAOYSA-N
M.W : 248.13 Pubchem ID :58685604
Synonyms :

Calculated chemistry of [ 651030-56-7 ]

Physicochemical Properties

Num. heavy atoms : 18
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.57
Num. rotatable bonds : 3
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 73.85
TPSA : 38.69 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.05 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 2.48
Log Po/w (WLOGP) : 1.52
Log Po/w (MLOGP) : 1.4
Log Po/w (SILICOS-IT) : 2.08
Consensus Log Po/w : 1.5

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -2.99
Solubility : 0.254 mg/ml ; 0.00102 mol/l
Class : Soluble
Log S (Ali) : -2.94
Solubility : 0.287 mg/ml ; 0.00116 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.24
Solubility : 0.0144 mg/ml ; 0.0000581 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.12

Safety of [ 651030-56-7 ]

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:

Application In Synthesis of [ 651030-56-7 ]

* 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.

  • Upstream synthesis route of [ 651030-56-7 ]
  • Downstream synthetic route of [ 651030-56-7 ]

[ 651030-56-7 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 28229-69-8 ]
  • [ 73183-34-3 ]
  • [ 651030-56-7 ]
YieldReaction ConditionsOperation in experiment
89% With palladium bis[bis(diphenylphosphino)ferrocene] dichloride; potassium acetate In dimethyl sulfoxide at 120℃; for 18 h; Inert atmosphere Stage 1: 2-[3-(4,4, 5, 5-Tetramethyl- 1, 3,2-dioxaborolan-2-yl)phenyl]ethanol To a solution of 2-(3-bromophenyl)-ethanol (3.0 g, 15 mmol) in anhydrous DMSO (30 mL) were added KOAc (4.39 g, 45 mmol), bis(pinacolato)diboron (5.68 g, 22 mmol) and PdCI2(dppf)2 (0.61 g, 0.74 mmol) and the reaction mixture was heated at 120°C under a nitrogen atmosphere for 18 hrs. The reaction was cooled to RT and EtOAc (60 mL) was added. The reaction mixture was filtered through Celite®, washing with EtOAc (500 mL). The filtrate was washed with sat NaHCO3 (150 mL), water (150 mL), brine (150 mL), dried over Mg504, filtered and concentrated in vacuo. The crude material was purified by automated column chromatography using EtOAc in heptane (gradient 0-100percent) and then column chromatography (33percent EtOAc/heptane) to give the title compound as a pale yellow oil (3.30 g, 89percent).1H NMR (300 MHz, ODd3) ö ppm: 7.70 (2H, m), 7.35 (2H, m), 3.89 (2H, t, J=6.6 Hz),2.90 (2H, t, J=6.6 Hz), 1.51 (1H, s), 1.37 (12H, s).
Reference: [1] Patent: WO2014/1802, 2014, A1, . Location in patent: Page/Page column 41; 42
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