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[ CAS No. 248924-59-6 ] {[proInfo.proName]}

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Chemical Structure| 248924-59-6
Chemical Structure| 248924-59-6
Structure of 248924-59-6 * Storage: {[proInfo.prStorage]}
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Product Details of [ 248924-59-6 ]

CAS No. :248924-59-6 MDL No. :MFCD03453669
Formula : C10H15BO3 Boiling Point : -
Linear Structure Formula :- InChI Key :KTBLRYUFNBABGO-UHFFFAOYSA-N
M.W : 194.04 Pubchem ID :2773996
Synonyms :

Calculated chemistry of [ 248924-59-6 ]

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.6
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 55.18
TPSA : 31.6 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 : Yes
Log Kp (skin permeation) : -6.08 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 1.97
Log Po/w (WLOGP) : 1.58
Log Po/w (MLOGP) : 0.34
Log Po/w (SILICOS-IT) : 1.25
Consensus Log Po/w : 1.03

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -2.48
Solubility : 0.639 mg/ml ; 0.00329 mol/l
Class : Soluble
Log S (Ali) : -2.26
Solubility : 1.07 mg/ml ; 0.00551 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.21
Solubility : 0.119 mg/ml ; 0.000612 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.19

Safety of [ 248924-59-6 ]

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 [ 248924-59-6 ]

* 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 [ 248924-59-6 ]
  • Downstream synthetic route of [ 248924-59-6 ]

[ 248924-59-6 ] Synthesis Path-Upstream   1~4

  • 1
  • [ 110-00-9 ]
  • [ 73183-34-3 ]
  • [ 374790-93-9 ]
  • [ 248924-59-6 ]
Reference: [1] Tetrahedron Letters, 2002, vol. 43, # 32, p. 5649 - 5651
  • 2
  • [ 22037-28-1 ]
  • [ 73183-34-3 ]
  • [ 248924-59-6 ]
YieldReaction ConditionsOperation in experiment
11% With meso-tetra(p-tolyl)porphinato-palladium(II); potassium acetate In 1,4-dioxane at 110℃; for 15 h; General procedure: Aryl/heteroaryl bromide 1 (1 mmol), B2pin2(2), B2npg2(4) orBpin (6, 1.2 mmol), and dioxane (5 mL) are taken into a 25 mLround-bottomed flask. KOAc (2 mmol) was added and stirredthe resultant mixture at room temperature for 5 min, PdII-TpTP(0.15 molpercent) was added, and the contents were refluxed on preheatedoil bath at 110 °C under constant stirring in open-air.The reaction progress was ensured by TLC. After completion ofthe reaction, the mixture was cooled, dilute with water (20 mL)and extracted with tertbutylmethyl ether (3 × 10 mL). The combinedn-hexane layers were concentrated, and the crudeproduct obtained was purified by column chromatography (CC)on silica gel using a mixture of ethyl acetate and hexane (1:30)as eluent.
Reference: [1] Organic Letters, 2014, vol. 16, # 17, p. 4562 - 4565
[2] Journal of the American Chemical Society, 2017, vol. 139, # 2, p. 607 - 610
[3] Synlett, 2018, vol. 29, # 8, p. 1055 - 1060
  • 3
  • [ 76-09-5 ]
  • [ 55552-70-0 ]
  • [ 248924-59-6 ]
Reference: [1] Journal of the American Chemical Society, 2015, vol. 137, # 3, p. 1330 - 1340
  • 4
  • [ 110-00-9 ]
  • [ 73183-34-3 ]
  • [ 374790-93-9 ]
  • [ 248924-59-6 ]
Reference: [1] Tetrahedron Letters, 2002, vol. 43, # 32, p. 5649 - 5651
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