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[ CAS No. 99769-19-4 ] {[proInfo.proName]}

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Chemical Structure| 99769-19-4
Chemical Structure| 99769-19-4
Structure of 99769-19-4 * Storage: {[proInfo.prStorage]}
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Product Details of [ 99769-19-4 ]

CAS No. :99769-19-4 MDL No. :MFCD02093046
Formula : C8H9BO4 Boiling Point : -
Linear Structure Formula :- InChI Key :ALTLCJHSJMGSLT-UHFFFAOYSA-N
M.W : 179.97 Pubchem ID :2734714
Synonyms :
3-(Methoxycarbonyl)phenylboronic acid
Chemical Name :3-(Methoxycarbonyl)phenylboronic acid

Calculated chemistry of [ 99769-19-4 ]      Expand+

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 : 47.55
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) : -6.91 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 0.68
Log Po/w (WLOGP) : -0.85
Log Po/w (MLOGP) : 0.2
Log Po/w (SILICOS-IT) : -0.87
Consensus Log Po/w : -0.17

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.53
Solubility : 5.34 mg/ml ; 0.0297 mol/l
Class : Very soluble
Log S (Ali) : -1.66
Solubility : 3.95 mg/ml ; 0.0219 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 : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.85

Safety of [ 99769-19-4 ]

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 [ 99769-19-4 ]

* 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 [ 99769-19-4 ]
  • Downstream synthetic route of [ 99769-19-4 ]

[ 99769-19-4 ] Synthesis Path-Upstream   1~10

  • 1
  • [ 99769-19-4 ]
  • [ 4467-07-6 ]
Reference: [1] Patent: WO2014/100734, 2014, A1,
[2] ACS Medicinal Chemistry Letters, 2016, vol. 7, # 2, p. 162 - 166
  • 2
  • [ 99769-19-4 ]
  • [ 455-68-5 ]
  • [ 618-91-7 ]
Reference: [1] Organic Letters, 2013, vol. 15, # 19, p. 5134 - 5137
  • 3
  • [ 99769-19-4 ]
  • [ 63555-50-0 ]
Reference: [1] Journal of the American Chemical Society, 2013, vol. 135, # 29, p. 10638 - 10641
  • 4
  • [ 67-56-1 ]
  • [ 25487-66-5 ]
  • [ 99769-19-4 ]
YieldReaction ConditionsOperation in experiment
97.1% at 55 - 65℃; Autoclave; Industrial scale In a 20L reactor, 8.0 Kg of anhydrous methanol was added and carboxylbenzene acid 1.66 Kg (10 mol), stirring the reactor was heated to 55 , temperature 55 ~ 65 thionyl chloride was added dropwise to the kettle (1.78 Kg, 15 mol), dropwise after the reaction warmed to reflux for 2-3 hours.After completion of the reaction was confirmed (TLC: n-heptane: ethyl acetate = 2: 1), the reaction solution was cooled, the solvent evaporated under reduced pressure, after adding heptane, cooled -10 ~ 0 , stirred for 1 hour was filtered, Save 80 The solid was dried pressure until no impurities confirmation HNMR (HNMR: DMSO-d6In 3.16ppm peak) to stop drying.Water was added after stirring at room temperature was filtered, dried at room temperature to give a white solid 1.75Kg, 97.1percent yield.
Reference: [1] Patent: CN106188117, 2016, A, . Location in patent: Paragraph 0015
  • 5
  • [ 618-91-7 ]
  • [ 99769-19-4 ]
Reference: [1] Organic Letters, 2006, vol. 8, # 2, p. 305 - 307
  • 6
  • [ 4518-10-9 ]
  • [ 13675-18-8 ]
  • [ 99769-19-4 ]
Reference: [1] Chemistry - A European Journal, 2014, vol. 20, # 22, p. 6608 - 6612
  • 7
  • [ 618-89-3 ]
  • [ 99769-19-4 ]
Reference: [1] Organic Letters, 2012, vol. 14, # 18, p. 4814 - 4817,4
  • 8
  • [ 2905-65-9 ]
  • [ 99769-19-4 ]
Reference: [1] Journal of the American Chemical Society, 2012, vol. 134, # 28, p. 11667 - 11673
  • 9
  • [ 13675-18-8 ]
  • [ 99769-19-4 ]
Reference: [1] Chemistry - A European Journal, 2014, vol. 20, # 22, p. 6608 - 6612
  • 10
  • [ 4518-10-9 ]
  • [ 99769-19-4 ]
Reference: [1] Chemistry - A European Journal, 2014, vol. 20, # 22, p. 6608 - 6612
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