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[ CAS No. 5570-19-4 ] {[proInfo.proName]}

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Chemical Structure| 5570-19-4
Chemical Structure| 5570-19-4
Structure of 5570-19-4 * Storage: {[proInfo.prStorage]}

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Product Details of [ 5570-19-4 ]

CAS No. :5570-19-4 MDL No. :MFCD00161358
Formula : C6H6BNO4 Boiling Point : No data available
Linear Structure Formula :O2NC6H4B(OH)2 InChI Key :SFUIGUOONHIVLG-UHFFFAOYSA-N
M.W : 166.93 Pubchem ID :2773548
Synonyms :
Chemical Name :(2-Nitrophenyl)boronic acid

Calculated chemistry of [ 5570-19-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 2
Num. H-bond acceptors : 4.0
Num. H-bond donors : 2.0
Molar Refractivity : 45.09
TPSA : 86.28 ?2

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) : -6.85 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 0.66
Log Po/w (WLOGP) : -0.73
Log Po/w (MLOGP) : -0.03
Log Po/w (SILICOS-IT) : -2.85
Consensus Log Po/w : -0.59

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 : 4.94 mg/ml ; 0.0296 mol/l
Class : Very soluble
Log S (Ali) : -2.05
Solubility : 1.49 mg/ml ; 0.00895 mol/l
Class : Soluble
Log S (SILICOS-IT) : -0.66
Solubility : 36.4 mg/ml ; 0.218 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 3.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.23

Safety of [ 5570-19-4 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P305+P351+P338 UN#:
Hazard Statements:H302-H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 5570-19-4 ]

* 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.

  • Downstream synthetic route of [ 5570-19-4 ]

[ 5570-19-4 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 62162-97-4 ]
  • [ 5570-19-4 ]
  • C20H13NO2 [ No CAS ]
YieldReaction ConditionsOperation in experiment
26 g With tetrakis(triphenylphosphine) palladium(0); potassium carbonate; In water; toluene; at 110℃; for 24h;Inert atmosphere; A nitrogen atmosphere in a reaction flask in 2-Bromo-phenanthrene 30.0g (116.67 mmol), compound [23-1] 29.8g (151.67 mmol), tetrakis (triphenylphosphine) palladium, 4.04g (3.50 mmol), potassium carbonate 24.18g (175.00 mmol), 80mL of distilled water, 450mL of toluene was added and the mixture was stirred for 24 hours at 110 . After the reaction was solidified at room temperature was added to 1L of methanol. The resulting solid was filtered and stirred under reflux in acetone 300mL. After cooling to room temperature, filtered and dried in the yellow-green solid intermediate compound [23-2] was prepared in 26g (67wtpercent).
  • 2
  • [ 5570-19-4 ]
  • [ 106-47-8 ]
  • [ 23008-56-2 ]
YieldReaction ConditionsOperation in experiment
95% With potassium fluoride; In dimethyl sulfoxide; at 130℃; for 2h;Inert atmosphere; General procedure: The mixture of phenylboronic acid (1 mmol), aromatic amine (1.2 mmol) and 0.12 g (2 mmol) of KF in DMSO (4 mL) were added to Cu-IS-AMBA-MNPs (0.06 g, 0.025 mmol) at 130 °C under nitrogen atmosphere for 2 h with vigorous stirring. Then, after completion of the reaction, the catalyst was separated by an external magnet and washed with dry CH2Cl2 three times and checked for its reusability. The solvent of the reaction mixture was evaporated by a rotary evaporator and then ethyl acetate and water were added to the residue. The organic layer was dried over anhydrous MgSO4. The solvent was evaporated under reduced pressure and the crude product was purified by column chromatography using ethyl acetate/n-hexane.
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