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[ CAS No. 10242-11-2 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 10242-11-2
Chemical Structure| 10242-11-2
Chemical Structure| 10242-11-2
Structure of 10242-11-2 * Storage: {[proInfo.prStorage]}
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Product Details of [ 10242-11-2 ]

CAS No. :10242-11-2 MDL No. :MFCD00093973
Formula : C9H5BrO3 Boiling Point : -
Linear Structure Formula :- InChI Key :QKUWZCOVKRUXKX-UHFFFAOYSA-N
M.W : 241.04 Pubchem ID :735247
Synonyms :

Calculated chemistry of [ 10242-11-2 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 50.87
TPSA : 50.44 Ų

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) : -5.57 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.68
Log Po/w (XLOGP3) : 3.1
Log Po/w (WLOGP) : 2.89
Log Po/w (MLOGP) : 1.8
Log Po/w (SILICOS-IT) : 2.41
Consensus Log Po/w : 2.38

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -3.73
Solubility : 0.0445 mg/ml ; 0.000185 mol/l
Class : Soluble
Log S (Ali) : -3.83
Solubility : 0.0359 mg/ml ; 0.000149 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.52
Solubility : 0.073 mg/ml ; 0.000303 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.29

Safety of [ 10242-11-2 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 10242-11-2 ]

* 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 [ 10242-11-2 ]
  • Downstream synthetic route of [ 10242-11-2 ]

[ 10242-11-2 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 10242-11-2 ]
  • [ 84102-69-2 ]
YieldReaction ConditionsOperation in experiment
93% With sulfuric acid In ethanol 5C Ethyl 5-bromo-2-benzofurancarboxylate
A solution of 5-bromo-2-benzofurancarboxylic acid (5.01 g, 20.8 mmol) in absolute ethanol (150 ml) was added with concentrated sulfuric acid (15 ml) and the mixture was refluxed under stirring for 2 h.
After this time, the volatiles were evaporated off under reduced pressure and the resulting residue was neutralized with a sodium bicarbonate saturated solution and extracted with ethyl ether (4*100 ml).
The mixture was dried and the solvent was evaporated off under reduced pressure, to obtain 5.19 g of the title compound as a white solid with melting point 58-60° C. (93percent yield).
1 H N.M.R. (300 MHz, CDCl3) δ ppm: 1.34 (t, 3H); 4.35 (q, 2H); 7.39 (m, 3H); 7.71 (d, 1H).
Reference: [1] Patent: US5990142, 1999, A,
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