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[ CAS No. 5570-18-3 ] {[proInfo.proName]}

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Chemical Structure| 5570-18-3
Chemical Structure| 5570-18-3
Structure of 5570-18-3 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 5570-18-3 ]

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Product Details of [ 5570-18-3 ]

CAS No. :5570-18-3 MDL No. :MFCD01074645
Formula : C6H8BNO2 Boiling Point : No data available
Linear Structure Formula :(C6H4)(NH2)B(OH)2 InChI Key :DIRRKLFMHQUJCM-UHFFFAOYSA-N
M.W : 136.94 Pubchem ID :2773216
Synonyms :

Calculated chemistry of [ 5570-18-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 3.0
Molar Refractivity : 40.67
TPSA : 66.48 ?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 : Yes
Log Kp (skin permeation) : -6.64 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 0.7
Log Po/w (WLOGP) : -1.04
Log Po/w (MLOGP) : -0.36
Log Po/w (SILICOS-IT) : -1.44
Consensus Log Po/w : -0.43

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.51
Solubility : 4.25 mg/ml ; 0.031 mol/l
Class : Very soluble
Log S (Ali) : -1.67
Solubility : 2.9 mg/ml ; 0.0212 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.9
Solubility : 17.3 mg/ml ; 0.126 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.47

Safety of [ 5570-18-3 ]

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

Application In Synthesis of [ 5570-18-3 ]

* 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.

  • Downstream synthetic route of [ 5570-18-3 ]

[ 5570-18-3 ] Synthesis Path-Downstream   1~4

  • 1
  • [ 626-44-8 ]
  • [ 5570-18-3 ]
  • [ 923027-14-9 ]
  • 2
  • [ 5570-18-3 ]
  • [ 878207-28-4 ]
  • [ 1379820-79-7 ]
  • 3
  • [ 27741-65-7 ]
  • [ 5570-18-3 ]
  • 1'H-spiro[cyclobutane-1,4'-quinolin]-2'(3'H)-one [ No CAS ]
YieldReaction ConditionsOperation in experiment
39% With [Rh(OH)(cod)]2; surfactant TPGS-750-M; potassium carbonate; In water; at 20℃; for 24h;Green chemistry; General procedure: In a 5 mL microwave vial containing alpha,beta-unsaturated ethyl ester (100mg, 1.00equiv), boronic ester (2.00 equiv), potassium carbonate (2.00 equiv) and [RhOH(COD)]2 (0.05 equiv) was added 2% wt. TPGS-750-M solution in water (3 mL). The mixture was stirred vigorously at ambient temperature for the indicated time. The reaction mixture was then extracted with ethyl acetate. The organic phase was subsequently dried over MgSO4, filtrated and reduced under vacuum. The crude product was purified by column chromatography on silica (eluent: 0-10% methanol in dichloromethane) to yield the desired product.
  • 4
  • [ 18442-22-3 ]
  • [ 5570-18-3 ]
  • 7-(2-aminophenyl)-3.4-dihydro-2H-1-benzopyran-4-one [ No CAS ]
YieldReaction ConditionsOperation in experiment
With potassium phosphate; chloro(2-dicyclohexylphosphino-2?,4?,6?-triisopropyl-1,1?-biphenyl)[2-(2?-amino-1,1?-biphenyl?)]palladium(II); In tetrahydrofuran; water; at 60℃; for 16h;Inert atmosphere; Degassed THF (30 ml) and water (6 ml) were added to a 250 ml flask containing <strong>[18442-22-3]7-bromochroman-4-one</strong> (5 g, 22 mmol), 2-(aminophenyl)boronic acid (3.02 g, 22 mmol), K3P04(9.35 g, 44 mmol), and chloro(2-dicyclohexylphosphino-2?,4?,6?-triisopropyl- 1,1 ?-biphenyl) [2-(2?-amino- 1,1 ?-biphenyl)jpalladium(II) (866 mg, 1.1 mmol). The mixture was placed under an argon atmosphere, and evacuated and purged with nitrogen three times. The reaction was heated at 60 C for 16 h, then cooled to room temperature and the solvent was evaporated under reduced pressure. The resulting crude product was diluted with water (50 ml), extracted with ethylacetate (x2), dried over anhydrous magnesium sulfate, filtered and concentrated under reducedpressure. The resulting residue was purified by column chromatography on silica (0-60%EtOAc/hexanes) to afford 7-(2-aminophenyl)chroman-4-one: MS ESI calcd. for C15H14N02 [M+ Hj 240, found 240.
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