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[ CAS No. 19014-29-0 ] {[proInfo.proName]}

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Chemical Structure| 19014-29-0
Chemical Structure| 19014-29-0
Structure of 19014-29-0 * Storage: {[proInfo.prStorage]}
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Product Details of [ 19014-29-0 ]

CAS No. :19014-29-0 MDL No. :MFCD00433207
Formula : C12H12B2O5 Boiling Point : -
Linear Structure Formula :- InChI Key :DFPCWEXYGPRULG-UHFFFAOYSA-N
M.W : 257.84 Pubchem ID :2832120
Synonyms :

Calculated chemistry of [ 19014-29-0 ]

Physicochemical Properties

Num. heavy atoms : 19
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.0
Num. rotatable bonds : 4
Num. H-bond acceptors : 5.0
Num. H-bond donors : 4.0
Molar Refractivity : 72.61
TPSA : 90.15 Ų

Pharmacokinetics

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) : -6.98 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 1.26
Log Po/w (WLOGP) : -1.16
Log Po/w (MLOGP) : -0.15
Log Po/w (SILICOS-IT) : -2.18
Consensus Log Po/w : -0.45

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.44
Solubility : 0.945 mg/ml ; 0.00367 mol/l
Class : Soluble
Log S (Ali) : -2.75
Solubility : 0.457 mg/ml ; 0.00177 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.44
Solubility : 0.934 mg/ml ; 0.00362 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.32

Safety of [ 19014-29-0 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P264-P271-P280-P302+P352-P304+P340+P312-P305+P351+P338-P332+P313-P337+P313-P362-P403+P233-P405-P501 UN#:N/A
Hazard Statements:H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 19014-29-0 ]

* 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 [ 19014-29-0 ]

[ 19014-29-0 ] Synthesis Path-Downstream   1~6

  • 1
  • C12H8Br2Mg2O [ No CAS ]
  • [ 19014-29-0 ]
  • 2
  • [ 19014-29-0 ]
  • [ 126-30-7 ]
  • [ 26076-43-7 ]
  • 3
  • [ 19014-29-0 ]
  • C28H16Br2OS2 [ No CAS ]
  • 4
  • [ 19014-29-0 ]
  • C64H40N2OS2 [ No CAS ]
  • 5
  • [ 19014-29-0 ]
  • C26H18BrNS [ No CAS ]
  • C64H44N2OS2 [ No CAS ]
YieldReaction ConditionsOperation in experiment
64% With tetrakis(triphenylphosphine) palladium(0); sodium carbonate; In ethanol; water; toluene; for 2.0h;Inert atmosphere; Under the protection of nitrogen gas to a three-necked flask of 250ml 4,4'- diphenylether hypo-3-boric acid 5.7g (22mmol), M37-220g (44mmol), tetrakis triphenylphosphine palladium 2g, 100ml toluene, ethyl alcohol 60ml, water 80ml and 16g of sodium carbonate is added, and the progress Circulating react for 2 hours. After the results gamcheuk and shown by TLC to stop the reaction when the complete reaction was cooled to room temperature fraction ( ) and washed with water and extract the award and merges the organic phase, dry, rotating dewatering (Spin Dry) through a yellow oil It gained the material.Column chromatography (dichloromethane / petroleum ether) to proceed to a white solid 13.0g was obtained to be 64% yield.
64% With tetrakis(triphenylphosphine) palladium(0); sodium carbonate; In ethanol; water; toluene; for 2.0h;Inert atmosphere; Reflux; In a 250 ml three-necked bottle under nitrogen protection,(22 mmol) of 4,4'-diphenyl ether diboric acid, 2 g of borate (22 mmol), M37-2 20 g (44 mmol), 2 g of tetrakis (triphenylphosphine palladium), 100 ml of toluene, 60 ml of ethanol, 16 g of sodium carbonate, , Reflux reaction for 2 hours, TLC showed complete reaction. The reaction was stopped, cooled to room temperature, partitioned, washed with water, extracted with water, and the organic phases were combined, dried and dried to give a yellow oil. Column chromatography (dichloromethane / petroleum ether) gave 13.0 g of a white solid in 64% yield.
  • 6
  • [ 7342-82-7 ]
  • [ 19014-29-0 ]
  • C28H18OS2 [ No CAS ]
YieldReaction ConditionsOperation in experiment
64% With tetrakis(triphenylphosphine) palladium(0); sodium carbonate; In ethanol; water; toluene; for 2.0h;Inert atmosphere; A 500ml three-necked flask equipped with a mechanical stirrer fitted under the protection of nitrogen gas4,4'-diphenylether hypo-boric acid 3-phenyl-carbazol--N-25.8g (100mmol),3-bromo-benzothiophene-51g (220mmol), tetrakistriphenylphosphinepalladium 3.5g, 150ml of toluene, ethyl alcohol 50ml, 100ml water and 53g of sodium carbonate for 2 hours dongan Circulating In response to the progress. TLC in gamcheuk and It presented the results to stop the reaction when the complete reaction and then cooled to room temperature, aliquots (Separated ), washed and extracted water with water, through the merging of the organic phase, dry, rotary dehydration (Spin dry) to obtain the oil-phase material as a yellow . a column chromatography (dichloromethane / petroleum ether), this 64% yield was obtained as a white solid 27.8g proceeds.
64% With tetrakis(triphenylphosphine) palladium(0); sodium carbonate; In ethanol; water; toluene; for 2.0h;Inert atmosphere; Reflux; To a 500 ml three-necked flask equipped with mechanical stirrer and nitrogen protection, 25.8 g (100 mmol) of 4,4'-diphenyl ether diboric acid, 3-boronic acid-N-phenylcarbazole, 51 g of 3-bromobenzothiophene (Toluene) palladium, 3.5 ml of toluene, 50 ml of ethanol, 53 ml of sodium carbonate and 100 ml of water were refluxed for 2 hours. TLC showed complete reaction. The reaction was stopped, cooled to room temperature, partitioned, washed with water, extracted with water, and the organic phases were combined, dried and dried to give a yellow oil. Column chromatography (dichloromethane / petroleum ether) gave 27.8 g of a white solid in 64% yield.
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