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[ CAS No. 94839-07-3 ] {[proInfo.proName]}

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Chemical Structure| 94839-07-3
Chemical Structure| 94839-07-3
Structure of 94839-07-3 * Storage: {[proInfo.prStorage]}
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Product Details of [ 94839-07-3 ]

CAS No. :94839-07-3 MDL No. :MFCD01009695
Formula : C7H7BO4 Boiling Point : -
Linear Structure Formula :- InChI Key :CMHPUBKZZPSUIQ-UHFFFAOYSA-N
M.W :165.94 Pubchem ID :2734371
Synonyms :

Calculated chemistry of [ 94839-07-3 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 1
Num. H-bond acceptors : 4.0
Num. H-bond donors : 2.0
Molar Refractivity : 42.33
TPSA : 58.92 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) : -6.86 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 0.64
Log Po/w (WLOGP) : -0.9
Log Po/w (MLOGP) : -0.57
Log Po/w (SILICOS-IT) : -0.69
Consensus Log Po/w : -0.31

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.58
Solubility : 4.4 mg/ml ; 0.0265 mol/l
Class : Very soluble
Log S (Ali) : -1.45
Solubility : 5.85 mg/ml ; 0.0353 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.03
Solubility : 15.4 mg/ml ; 0.0927 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.57

Safety of [ 94839-07-3 ]

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 [ 94839-07-3 ]

* 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 [ 94839-07-3 ]
  • Downstream synthetic route of [ 94839-07-3 ]

[ 94839-07-3 ] Synthesis Path-Upstream   1~13

  • 1
  • [ 94839-07-3 ]
  • [ 368-48-9 ]
Reference: [1] Organic Process Research and Development, 2014, vol. 18, # 9, p. 1128 - 1136
  • 2
  • [ 69672-52-2 ]
  • [ 94839-07-3 ]
  • [ 3162-29-6 ]
Reference: [1] Journal of the American Chemical Society, 2007, vol. 129, # 51, p. 15734 - 15735
  • 3
  • [ 94839-07-3 ]
  • [ 75806-86-9 ]
Reference: [1] Patent: US2003/207910, 2003, A1,
[2] Patent: US2003/69266, 2003, A1,
[3] Patent: US2005/90522, 2005, A1,
  • 4
  • [ 2635-13-4 ]
  • [ 5419-55-6 ]
  • [ 94839-07-3 ]
YieldReaction ConditionsOperation in experiment
30%
Stage #1: With n-butyllithium In tetrahydrofuran at -78 - 20℃; for 4 h; Inert atmosphere
Stage #2: With sulfuric acid In tetrahydrofuran; waterReflux
Butyl lithium (BuLi) (5.6 mL, 1.40 equiv) was added dropwise to a solution of 5-bromobenzo[d][1,3]dioxole (2 g, 9.95 mmol, 1.00 equiv) and triisopropyl borate (1.96 g, 14.00 mmol, 1.40 equiv) in THF (20 mL) at -78° C. in a 100-mL 3-necked round-bottom flask under an inert atmosphere of nitrogen.
The mixture was stirred at room temperature for 4 hr, quenched with water (10 mL), and acidified with H2SO4 (4.9 g, 50.00 mmol, 5.00 equiv).
The resulting solution was allowed to react, with stirring, overnight while the temperature was maintained at reflux.
The solution was extracted with 3*50 mL of ethyl acetate and the organic layers combined, dried over anhydrous sodium sulfate and concentrated under vacuum.
The resulting solid material was washed with 3*3 mL of ethyl acetate.
This resulted in 0.5 g (30percent) of benzo[d][1,3]dioxol-5-ylboronic acid as a white solid.
Reference: [1] Patent: US2014/128392, 2014, A1, . Location in patent: Paragraph 0311; 0312
  • 5
  • [ 2635-13-4 ]
  • [ 94839-07-3 ]
Reference: [1] Patent: WO2006/34473, 2006, A2, . Location in patent: Page/Page column 237-238
  • 6
  • [ 2635-13-4 ]
  • [ 121-43-7 ]
  • [ 94839-07-3 ]
Reference: [1] Journal of Chemical Sciences, 2016, vol. 128, # 3, p. 441 - 450
[2] Journal of Organic Chemistry, 2004, vol. 69, # 4, p. 1126 - 1136
  • 7
  • [ 13675-18-8 ]
  • [ 14268-66-7 ]
  • [ 94839-07-3 ]
Reference: [1] Chemistry - A European Journal, 2014, vol. 20, # 22, p. 6608 - 6612
[2] Journal of Organic Chemistry, 2014, vol. 79, # 21, p. 10568 - 10580
  • 8
  • [ 2635-13-4 ]
  • [ 688-74-4 ]
  • [ 94839-07-3 ]
Reference: [1] Journal of the Chemical Society - Series Chemical Communications, 1994, # 1, p. 61 - 62
  • 9
  • [ 2635-13-4 ]
  • [ 13675-18-8 ]
  • [ 94839-07-3 ]
Reference: [1] Journal of the American Chemical Society, 2016, vol. 138, # 9, p. 2985 - 2988
  • 10
  • [ 13675-18-8 ]
  • [ 1682-37-7 ]
  • [ 94839-07-3 ]
Reference: [1] Chemistry - A European Journal, 2014, vol. 20, # 22, p. 6608 - 6612
  • 11
  • [ 274-09-9 ]
  • [ 94839-07-3 ]
Reference: [1] Patent: US2014/128392, 2014, A1,
  • 12
  • [ 14268-66-7 ]
  • [ 94839-07-3 ]
Reference: [1] Chemistry - A European Journal, 2014, vol. 20, # 22, p. 6608 - 6612
  • 13
  • [ 94839-07-3 ]
  • [ 862574-89-8 ]
Reference: [1] Journal of Organic Chemistry, 2018, vol. 83, # 9, p. 4905 - 4921
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