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[ CAS No. 177490-82-3 ] {[proInfo.proName]}

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Chemical Structure| 177490-82-3
Chemical Structure| 177490-82-3
Structure of 177490-82-3 * Storage: {[proInfo.prStorage]}
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Product Details of [ 177490-82-3 ]

CAS No. :177490-82-3 MDL No. :MFCD09027198
Formula : C8H9BO4 Boiling Point : -
Linear Structure Formula :- InChI Key :VILXJXDXZGKJLU-UHFFFAOYSA-N
M.W : 179.97 Pubchem ID :44119577
Synonyms :

Calculated chemistry of [ 177490-82-3 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.12
Num. rotatable bonds : 3
Num. H-bond acceptors : 4.0
Num. H-bond donors : 2.0
Molar Refractivity : 47.77
TPSA : 66.76 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 : No
Log Kp (skin permeation) : -6.99 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 0.58
Log Po/w (WLOGP) : -0.71
Log Po/w (MLOGP) : 0.2
Log Po/w (SILICOS-IT) : -0.87
Consensus Log Po/w : -0.16

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.46
Solubility : 6.17 mg/ml ; 0.0343 mol/l
Class : Very soluble
Log S (Ali) : -1.56
Solubility : 5.01 mg/ml ; 0.0279 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.36
Solubility : 7.8 mg/ml ; 0.0434 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.78

Safety of [ 177490-82-3 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 177490-82-3 ]

* 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 [ 177490-82-3 ]
  • Downstream synthetic route of [ 177490-82-3 ]

[ 177490-82-3 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 177490-82-3 ]
  • [ 71597-85-8 ]
YieldReaction ConditionsOperation in experiment
1.011 kg With sodium hydroxide In waterLarge scale Under nitrogen, 1.5 kg of 4-methoxyphenylboronic acid was added to a 30 L glass reactor,20 liters of toluene and 1.17 kg of acetyl chloride was added after the reaction mixture was cooled to -10 ~ 0 ,Stir for 1 hour. Begin adding 267 g of anhydrous aluminum trichloride in batches, after the addition is completed, the temperature is raised to 80 ° C., and the mixture is kept under stirring until TLC shows that the reaction of raw materials is complete. The process takes about 3 to 5 hours. During this process, the solid of the reaction mixture gradually dissolves, followed by gradual solid precipitation. Add 2M aqueous sodium hydroxide solution quench, adjust PH = 11-12 so far. At this point the organic layer is separated and discarded. The aqueous layer was added 6M aqueous hydrochloric acid to adjust PH = 2, 15 liters of ethyl acetate extraction twice, the organic layer was combined, washed with saturated brine, the organic layer spin dry, beating with acetone / n-heptane to obtain white crystalline solid p-hydroxybenzene boronic acid 1.01 kg, 73percent yield, HPLCAmount: 99.1percent.
Reference: [1] Patent: CN104788483, 2017, B, . Location in patent: Paragraph 0022; 0023; 0024
  • 2
  • [ 5720-07-0 ]
  • [ 75-36-5 ]
  • [ 177490-82-3 ]
Reference: [1] Patent: CN104788483, 2017, B, . Location in patent: Paragraph 0022; 0023; 0024
  • 3
  • [ 71597-85-8 ]
  • [ 108-24-7 ]
  • [ 177490-82-3 ]
Reference: [1] Patent: US2006/4002, 2006, A1, . Location in patent: Page/Page column 41
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