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Chemistry
Organometallic Reagents
Organoboron
2-(2-Cyclopropoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
Chemistry
Organometallic Reagents
Heterocyclic Building Blocks Organic Building Blocks Boronic acids/esters
Organoboron
Dioxolanes Esters Benzene Compounds Aromatic Borons

[ CAS No. 1119090-11-7 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 1119090-11-7
Chemical Structure| 1119090-11-7
Structure of 1119090-11-7 * Storage: {[proInfo.prStorage]}
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For Research Only 110K+ Compounds Competitive Price 1-2 Day Shipping

Quality Control of [ 1119090-11-7 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 1119090-11-7 ]

SDS Specification
Alternatived Products of [ 1119090-11-7 ]

Product Details of [ 1119090-11-7 ]

CAS No. :1119090-11-7 MDL No. :MFCD16994462
Formula : C15H21BO3 Boiling Point : -
Linear Structure Formula :- InChI Key :ZEFGLJQMSLJQLU-UHFFFAOYSA-N
M.W : 260.14 Pubchem ID :58415790
Synonyms :

Calculated chemistry of [ 1119090-11-7 ]

Physicochemical Properties

Num. heavy atoms : 19
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.6
Num. rotatable bonds : 3
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 76.91
TPSA : 27.69 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -5.45 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 3.43
Log Po/w (WLOGP) : 2.46
Log Po/w (MLOGP) : 1.92
Log Po/w (SILICOS-IT) : 2.36
Consensus Log Po/w : 2.04

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.65
Solubility : 0.0583 mg/ml ; 0.000224 mol/l
Class : Soluble
Log S (Ali) : -3.69
Solubility : 0.0529 mg/ml ; 0.000203 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.34
Solubility : 0.0119 mg/ml ; 0.0000458 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 3.23

Safety of [ 1119090-11-7 ]

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 [ 1119090-11-7 ]

* 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.

  • Downstream synthetic route of [ 1119090-11-7 ]

[ 1119090-11-7 ] Synthesis Path-Downstream   1~2

  • 2
  • [ 848360-99-6 ]
  • [ 1119090-11-7 ]
  • ClH*C16H18N2O [ No CAS ]
YieldReaction ConditionsOperation in experiment
3% General procedure: In a microwave vial, a suspension of aryl bromide (1.0 eq.) and aryl boronic acid (1.5 eq.) in a mixture of dioxane/(l.2 M) aqueous K2CO3 (3/1 v/v, final concentration: C = 0.15- 0.20 M) was degassed with argon bubbling for 15 min. SPhosPdG2 (5 mol%) was then added in one portion. The vial was sealed and the mixture was stirred at 80 C for 17 h. The reaction mixture was cooled to rt and subsequently hydrolysed. The aqueous layer was extracted twice with EtOAc and the combined organic layers were washed with brine, dried over MgS04 or hydrophobic filter, filtered and concentrated in vacuo. The residue was purified by chromatography. The obtained solid was further purified when necessary. For specific examples, the corresponding hydrochloride salt has been prepared.
Reference： [1]Patent: WO2019/149965,2019,A1 .Location in patent: Page/Page column 81; 82; 84; 85; 94

Tags: 1119090-11-7 synthesis path| 1119090-11-7 SDS| 1119090-11-7 COA| 1119090-11-7 purity| 1119090-11-7 application| 1119090-11-7 NMR| 1119090-11-7 COA| 1119090-11-7 structure

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