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[ CAS No. 89466-08-0 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 89466-08-0
Chemical Structure| 89466-08-0
Structure of 89466-08-0 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 89466-08-0 ]

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Product Details of [ 89466-08-0 ]

CAS No. :89466-08-0 MDL No. :MFCD01074581
Formula : C6H7BO3 Boiling Point : -
Linear Structure Formula :HOC6H4B(OH)2 InChI Key :YDMRDHQUQIVWBE-UHFFFAOYSA-N
M.W : 137.93 Pubchem ID :2773454
Synonyms :

Calculated chemistry of [ 89466-08-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 3.0
Molar Refractivity : 38.29
TPSA : 60.69 ?2

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) : -6.42 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 1.02
Log Po/w (WLOGP) : -0.93
Log Po/w (MLOGP) : -0.36
Log Po/w (SILICOS-IT) : -1.2
Consensus Log Po/w : -0.29

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.72
Solubility : 2.65 mg/ml ; 0.0192 mol/l
Class : Very soluble
Log S (Ali) : -1.88
Solubility : 1.8 mg/ml ; 0.0131 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.68
Solubility : 28.6 mg/ml ; 0.207 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.52

Safety of [ 89466-08-0 ]

Signal Word:Danger Class:N/A
Precautionary Statements:P264-P270-P280-P301+P312+P330-P305+P351+P338+P310-P501 UN#:N/A
Hazard Statements:H302-H318 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 89466-08-0 ]

* 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 [ 89466-08-0 ]

[ 89466-08-0 ] Synthesis Path-Downstream   1~12

  • 1
  • [ 5847-59-6 ]
  • [ 89466-08-0 ]
  • [ 96661-32-4 ]
  • 2
  • [ 89466-08-0 ]
  • [ 685892-23-3 ]
  • 7-chloro-6H-benzo[c]chromen-6-one [ No CAS ]
  • 3
  • [ 89466-08-0 ]
  • [ 57381-62-1 ]
  • 9-chloro-6H-benzo[c]chromen-6-one [ No CAS ]
  • 4
  • [ 89466-08-0 ]
  • [ 878207-28-4 ]
  • [ 1238197-06-2 ]
  • 5
  • [ 106-37-6 ]
  • [ 89466-08-0 ]
  • [ 26608-06-0 ]
  • 6
  • [ 13195-50-1 ]
  • [ 89466-08-0 ]
  • 2-(5-nitrothiophen-2-yl)phenol [ No CAS ]
  • 9
  • [ 87611-00-5 ]
  • [ 89466-08-0 ]
  • C14H8ClFN2O [ No CAS ]
YieldReaction ConditionsOperation in experiment
96% With potassium fluoride; palladium diacetate; tri tert-butylphosphoniumtetrafluoroborate; In tetrahydrofuran; water; at 20℃; for 1.5h;Inert atmosphere; B-2 (2.17 g, 10.0 mmol) and 2-hydroxybenzene boronic acid (1 .38 g, 10.0 mmol) were dissolved in 10 mL of THF. To the solution was added potassium fluoride (1.74 g, 30.0 mmol) dissolved in 5 mL of water, and the mixture was evacuated and purged with Argon gas. Then, 'Betaupsilon3Rho-EtaBetaRho4 (290 mg, 1.00 mmol) and Pd(OAc)2 (225 mg, 1.00 mmol) were added to the mixture, and the mixture was stirred at room temperature for 1 .5 h. The reaction mixture was dried with MgS04, filtrated over Celite and washed with ethyl acetate. The crude was purified by column chromatography on silica gel eluting with a mixed solvent of heptane and ethyl acetate (3:1 ) to yield 2.27 g (96%) of B-3 as a slightly yellow solid. It was used for next reaction without purification.
  • 10
  • [ 6287-82-7 ]
  • [ 89466-08-0 ]
  • 2-(3-bromobenzo(b)thiophen-2-yl)phenol [ No CAS ]
YieldReaction ConditionsOperation in experiment
With tetrakis(triphenylphosphine) palladium(0); potassium carbonate; In 1,4-dioxane; water; at 90℃; for 6h;Schlenk technique; accurately weighed 2,3-dibromobenzo [fo] thiophene (683 mg, 2.34 mmol), 2-light benzene phenylboronic acid (484 mg, 3.5(1 · 29 g, 9.36 mmol), tetrakis (triphenylphosphine) palladium (0.05 equivalent), 1,4-dioxane Hexahedral / water (volume ratio 4: 1), placed in a 90 C oil bath for 6 hours. After completion of the reaction, the solvent was removed under reduced pressure, and silica gel column separation, petroleum ether / ethyl acetate was used as the eluent to give 2- (3-bromobenzothiazol-2-yl) phenol 3a in 84% yield.
  • 11
  • [ 3032-81-3 ]
  • [ 89466-08-0 ]
  • 3′,5′-dichloro-[1,1′-biphenyl]-2-ol [ No CAS ]
  • 12
  • [ 89466-08-0 ]
  • [ 118289-17-1 ]
  • C12H9NO2 [ No CAS ]
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