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[ CAS No. 49619-82-1 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 49619-82-1
Chemical Structure| 49619-82-1
Structure of 49619-82-1 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 49619-82-1 ]

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Product Details of [ 49619-82-1 ]

CAS No. :49619-82-1 MDL No. :MFCD00017337
Formula : C9H5BrO2 Boiling Point : No data available
Linear Structure Formula :- InChI Key :IQIGYNPOESZBDJ-UHFFFAOYSA-N
M.W : 225.04 Pubchem ID :521256
Synonyms :

Calculated chemistry of [ 49619-82-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 50.18
TPSA : 30.21 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.93 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.08
Log Po/w (XLOGP3) : 2.45
Log Po/w (WLOGP) : 2.56
Log Po/w (MLOGP) : 1.56
Log Po/w (SILICOS-IT) : 3.13
Consensus Log Po/w : 2.36

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.4
Solubility : 0.0905 mg/ml ; 0.000402 mol/l
Class : Soluble
Log S (Ali) : -2.73
Solubility : 0.421 mg/ml ; 0.00187 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.47
Solubility : 0.00761 mg/ml ; 0.0000338 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.46

Safety of [ 49619-82-1 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P280-P301+P312-P302+P352-P305+P351+P338 UN#:
Hazard Statements:H302-H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 49619-82-1 ]

* 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.

  • Downstream synthetic route of [ 49619-82-1 ]

[ 49619-82-1 ] Synthesis Path-Downstream   1~5

  • 1
  • [ 49619-82-1 ]
  • [ 7330-48-5 ]
  • [ 574-12-9 ]
  • 2
  • [ 49619-82-1 ]
  • [ 98-80-6 ]
  • [ 574-12-9 ]
YieldReaction ConditionsOperation in experiment
93% With tetrabutylammomium bromide; sodium carbonate; In water; at 100℃; for 1h;Green chemistry; General procedure: A mixture of the corresponding bromochromone1(0.50 mmol), the corresponding boronic acid2(0.60 mmol), Na2CO3(0.50 mmol) andPdSILP(0.05% mmol of Pd) in H2O was stirred under ohmic heating at 100 C for 1 h. The catalyst was filtered-off and the filtrate was extracted with Et2O (3 × 10 mL). The combined extracts were dried over Na2SO4and evaporated under reduced pressure affording products3. The physical data of known isoflavones3a-fwere comparable to those of the literature [34,35,36,37,38]. The physical data of the new isoflavones3g-jare shown below.
  • 3
  • [ 49619-82-1 ]
  • [ 5271-27-2 ]
  • (Z)-2-[(4-methyl-2-phenylpiperazin-1-yl)methylene]benzofuran-3(2H)-one [ No CAS ]
  • 4
  • [ 850568-54-6 ]
  • [ 49619-82-1 ]
  • [ 1338224-04-6 ]
  • 5
  • [ 1455-20-5 ]
  • [ 49619-82-1 ]
  • [ 1449481-22-4 ]
YieldReaction ConditionsOperation in experiment
72% With C31H33ClP2Pd; potassium acetate; In N,N-dimethyl acetamide; at 150℃; for 16h;Inert atmosphere; General procedure: The reaction of the 3-bromochromen-4-one (0.225 g, 1 mmol), heteroarene (2 mmol) and KOAc (0.196 g, 2 mmol) at 150 C during 16 h in DMAc (4 mL) with PdCl(C3H5)(dppb) (12.2 mg, 0.02 mmol), under argon affords the coupling product after evaporation of the solvent and purification on silica gel. 3-(2-Ethyl-4-methylthiazol-5-yl)-chromen-4-one (1)
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