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[ CAS No. 374538-03-1 ] {[proInfo.proName]}

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Chemical Structure| 374538-03-1
Chemical Structure| 374538-03-1
Structure of 374538-03-1 * Storage: {[proInfo.prStorage]}
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Product Details of [ 374538-03-1 ]

CAS No. :374538-03-1 MDL No. :MFCD02179452
Formula : C8H9BO4 Boiling Point : -
Linear Structure Formula :- InChI Key :ODAXNYMENLFYMY-UHFFFAOYSA-N
M.W : 179.97 Pubchem ID :2773496
Synonyms :

Calculated chemistry of [ 374538-03-1 ]

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 : 1.76

Safety of [ 374538-03-1 ]

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 [ 374538-03-1 ]

* 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 [ 374538-03-1 ]
  • Downstream synthetic route of [ 374538-03-1 ]

[ 374538-03-1 ] Synthesis Path-Upstream   1~5

  • 1
  • [ 67-56-1 ]
  • [ 149105-19-1 ]
  • [ 374538-03-1 ]
YieldReaction ConditionsOperation in experiment
96.7% at 40 - 55℃; Autoclave; Industrial scale In a 20 L autoclave, 7.5 g of anhydrous methanol and 1.66 Kg (10 mol) of o-carboxyphenylboronic acid were added and the reaction was stirredThe kettle is warmed to 40 ° C,Temperaturewise 40 to 55 ° C To the reaction kettle, thionyl chloride (1.31 Kg, 11 mol) was added dropwise,After the drop, the temperature was raised to reflux reaction for 2-3 hours.After confirming that the reaction was complete (TLC: n-heptane: ethyl acetate = 2: 1)The reaction solution was cooled,The solvent was distilled off under reduced pressure, cooled to -10 ° C to 10 ° C, stirred for 1 hour, filtered at 80 ° C under reduced pressure until HNMR confirmed no impurities (HNMR: DMS 0-c / 6 at 3.21 ppm Peak) to stop drying. After stirring at room temperature, the mixture was filtered and dried at room temperature to give 1.74 Kg of white solid, 96.7percent yield, 19.8percent water content and 140.5percent for Karl Fischer.
Reference: [1] Patent: CN106188117, 2016, A, . Location in patent: Paragraph 0014
  • 2
  • [ 610-97-9 ]
  • [ 374538-03-1 ]
Reference: [1] Organic Letters, 2006, vol. 8, # 2, p. 305 - 307
  • 3
  • [ 610-96-8 ]
  • [ 374538-03-1 ]
Reference: [1] Journal of the American Chemical Society, 2012, vol. 134, # 28, p. 11667 - 11673
  • 4
  • [ 610-94-6 ]
  • [ 374538-03-1 ]
Reference: [1] Journal of the American Chemical Society, 2012, vol. 134, # 28, p. 11667 - 11673
  • 5
  • [ 76-09-5 ]
  • [ 374538-03-1 ]
  • [ 653589-95-8 ]
Reference: [1] Synthesis (Germany), 2012, vol. 44, # 14, p. 2173 - 2180
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