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[ CAS No. 113641-76-2 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 113641-76-2
Chemical Structure| 113641-76-2
Chemical Structure| 113641-76-2
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Quality Control of [ 113641-76-2 ]

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Product Details of [ 113641-76-2 ]

CAS No. :113641-76-2 MDL No. :MFCD00046553
Formula : C9H7IO2 Boiling Point : -
Linear Structure Formula :- InChI Key :NIDLJAPEZBFHGP-ZZXKWVIFSA-N
M.W : 274.06 Pubchem ID :5871757
Synonyms :

Calculated chemistry of [ 113641-76-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 55.83
TPSA : 37.3 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.0 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.9
Log Po/w (XLOGP3) : 2.78
Log Po/w (WLOGP) : 2.28
Log Po/w (MLOGP) : 2.76
Log Po/w (SILICOS-IT) : 2.67
Consensus Log Po/w : 2.48

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.85

Water Solubility

Log S (ESOL) : -3.53
Solubility : 0.0812 mg/ml ; 0.000296 mol/l
Class : Soluble
Log S (Ali) : -3.22
Solubility : 0.165 mg/ml ; 0.000604 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.81
Solubility : 0.424 mg/ml ; 0.00155 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.21

Safety of [ 113641-76-2 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P305+P351+P338-P330-P332+P313-P337+P313-P362-P403+P233-P405-P501 UN#:N/A
Hazard Statements:H302-H312-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 113641-76-2 ]

* 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.

  • Downstream synthetic route of [ 113641-76-2 ]

[ 113641-76-2 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 113641-76-2 ]
  • [ 7400-08-0 ]
YieldReaction ConditionsOperation in experiment
88% With copper(I) oxide; 1-D-O-Methyl-chiro-inositol; sodium hydroxide In water at 100℃; for 6h; 1.2. General procedures for hydroxylation of water-soluble aryl iodides (Table 2) A 100 mL hydrothermal synthesis reactor equipped with a magnetic stirring bar was charged with sodium hydroxideand water, and then stirred at ambient temperature. After the dissolution of sodium hydroxide, cuprous oxide, L-Queand aryl iodides were added. The reaction mixture was stirred at appropriate temperature until the hydrolysis of aryliodides completes by TLC analysis. Then the reaction mixture was cooled to ambient temperature, acidified by theaddition of 2 M hydrochloric acid, and extracted with ethyl acetate. The combined organic phase was dried overanhydrous magnesium sulfate and the solvent was removed under reduced pressure. The crude products were purifiedby flash column chromatography on silica gel to afford the desired product. The identity of the products was confirmedby comparison with literature melting point and spectroscopy data.
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