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[ CAS No. 75927-49-0 ]

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There will be a HazMat fee per item when shipping a dangerous goods. The HazMat fee will be charged to your UPS/DHL/FedEx collect account or added to the invoice unless the package is shipped via Ground service. Ship by air in Excepted Quantity (each bottle), which is up to 1g/1mL for class 6.1 packing group I or II, and up to 25g/25ml for all other HazMat items.

Type HazMat fee for 500 gram (Estimated)
Excepted Quantity USD 0.00
Limited Quantity USD 15-60
Inaccessible (Haz class 6.1), Domestic USD 80+
Inaccessible (Haz class 6.1), International USD 150+
Accessible (Haz class 3, 4, 5 or 8), Domestic USD 100+
Accessible (Haz class 3, 4, 5 or 8), International USD 200+
Chemical Structure| 75927-49-0
Chemical Structure| 75927-49-0
Structure of 75927-49-0 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 75927-49-0 ]

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Product Details of [ 75927-49-0 ]

CAS No. :75927-49-0 MDL No. :MFCD00192492
Formula : C8H15BO2 Boiling Point : -
Linear Structure Formula :- InChI Key :DPGSPRJLAZGUBQ-UHFFFAOYSA-N
M.W :154.01 Pubchem ID :5233012
Synonyms :

Calculated chemistry of [ 75927-49-0 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.75
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 47.04
TPSA : 18.46 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.78 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 2.06
Log Po/w (WLOGP) : 1.8
Log Po/w (MLOGP) : 0.76
Log Po/w (SILICOS-IT) : 0.92
Consensus Log Po/w : 1.11

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.03
Solubility : 1.45 mg/ml ; 0.0094 mol/l
Class : Soluble
Log S (Ali) : -2.08
Solubility : 1.29 mg/ml ; 0.00838 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.91
Solubility : 1.9 mg/ml ; 0.0123 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.05

Safety of [ 75927-49-0 ]

Signal Word:Danger Class:3
Precautionary Statements:P210-P240-P241-P242-P243-P261-P264-P271-P280-P303+P361+P353-P304+P340-P305+P351+P338-P312-P363-P370+P378-P403+P233-P501 UN#:3272
Hazard Statements:H225-H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 75927-49-0 ]

* 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.

  • Upstream synthesis route of [ 75927-49-0 ]
  • Downstream synthetic route of [ 75927-49-0 ]

[ 75927-49-0 ] Synthesis Path-Upstream   1~7

  • 1
  • [ 76-09-5 ]
  • [ 151293-63-9 ]
  • [ 75927-49-0 ]
YieldReaction ConditionsOperation in experiment
252 g at 85 - 90℃; Inert atmosphere Under a nitrogen atmosphere, 193 g of pinacol and 14 g of 2,6-di-t-butyl-4-methylphenol were charged in a 1 L reaction flask,To 85-90 ° C, until the pinacol is completely melted, the slow trickle-down of the intermediate reaction, attention to control the dropping rate, then atmospheric steamDistillation device, the reaction of diisopropylamine separation, after the end of the reaction temperature to obtain colorless transparent liquid vinyl boronic acid which252 g of the alcohol ester, and GC: 99.1percent (excluding the polymerization inhibitor).
Reference: [1] Patent: CN105503926, 2016, A, . Location in patent: Paragraph 0018
  • 2
  • [ 74-85-1 ]
  • [ 25015-63-8 ]
  • [ 82954-89-0 ]
  • [ 75927-49-0 ]
Reference: [1] Journal of the American Chemical Society, 2002, vol. 124, # 20, p. 5624 - 5625
[2] Journal of the American Chemical Society, 2002, vol. 124, # 20, p. 5624 - 5625
  • 3
  • [ 76-09-5 ]
  • [ 4363-34-2 ]
  • [ 75927-49-0 ]
Reference: [1] Journal of Organic Chemistry, 2003, vol. 68, # 15, p. 6031 - 6034
  • 4
  • [ 623-73-4 ]
  • [ 75927-49-0 ]
  • [ 1215107-29-1 ]
Reference: [1] Patent: WO2010/30538, 2010, A2, . Location in patent: Page/Page column 212-213
[2] Patent: WO2011/112186, 2011, A1, . Location in patent: Page/Page column 211-212
[3] Patent: WO2015/52226, 2015, A1, . Location in patent: Paragraph 0187
  • 5
  • [ 402-43-7 ]
  • [ 75927-49-0 ]
  • [ 1242770-50-8 ]
Reference: [1] New Journal of Chemistry, 2017, vol. 41, # 8, p. 3172 - 3176
  • 6
  • [ 1813-97-4 ]
  • [ 75927-49-0 ]
  • [ 1242770-50-8 ]
Reference: [1] European Journal of Organic Chemistry, 2014, vol. 2014, # 16, p. 3328 - 3333
  • 7
  • [ 392-83-6 ]
  • [ 75927-49-0 ]
  • [ 1294009-25-8 ]
Reference: [1] New Journal of Chemistry, 2017, vol. 41, # 8, p. 3172 - 3176
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