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[ CAS No. 1016-77-9 ] {[proInfo.proName]}

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Chemical Structure| 1016-77-9
Chemical Structure| 1016-77-9
Structure of 1016-77-9 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 1016-77-9 ]

Related Doc. of [ 1016-77-9 ]

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Product Citations

Product Details of [ 1016-77-9 ]

CAS No. :1016-77-9 MDL No. :MFCD00672015
Formula : C13H9BrO Boiling Point : -
Linear Structure Formula :- InChI Key :XNUMUNIJQMSNNN-UHFFFAOYSA-N
M.W : 261.11 Pubchem ID :70548
Synonyms :

Calculated chemistry of [ 1016-77-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.0
Num. rotatable bonds : 2
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 64.02
TPSA : 17.07 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -4.97 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.53
Log Po/w (XLOGP3) : 4.12
Log Po/w (WLOGP) : 3.68
Log Po/w (MLOGP) : 3.66
Log Po/w (SILICOS-IT) : 4.08
Consensus Log Po/w : 3.61

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.51
Solubility : 0.00799 mg/ml ; 0.0000306 mol/l
Class : Moderately soluble
Log S (Ali) : -4.18
Solubility : 0.0171 mg/ml ; 0.0000653 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -5.72
Solubility : 0.0005 mg/ml ; 0.00000191 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.74

Safety of [ 1016-77-9 ]

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

Application In Synthesis of [ 1016-77-9 ]

* 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 [ 1016-77-9 ]

[ 1016-77-9 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 50548-45-3 ]
  • [ 1016-77-9 ]
  • C25H15BrO [ No CAS ]
YieldReaction ConditionsOperation in experiment
78% (Synthesis of Compound A) (0152) (0153) 70 mL of an anhydrous THF solution of 10.6 g (42.9 mmol) of <strong>[50548-45-3]1-bromodibenzofuran</strong> was added to a 500 mL, three-necked flask, and stirred at about ?78° C. 27 mL (42.9 mmol) of a hexane solution of 1.58 M n-BuLi was added dropwise, followed by stirring for about 2.5 hours. 85 mL of an anhydrous THF solution of 9.30 g (35.6 mmol) of 3-bromobenzophenone was added dropwise, followed by stirring for about 2 hours and then stirring at room temperature for about 3 hours. After the reaction was complete, a 1 N aqueous hydrochloric acid solution was added thereto and stirred for about 1 hour. The resulting product was washed with water, and the organic phase was concentrated to obtain a material having a candy-like consistency. The material having a candy-like consistency, 50 mL of glacial acetic acid, and 2.4 mL of hydrochloric acid were added to a 500 mL eggplant (e.g., pear-shaped) flask, followed by heating and stirring under a nitrogen atmosphere at about 130° C. for about 2 hours. The reaction mixture was added dropwise to 350 mL of water in a flask stored over ice, thus precipitating white crystals. The solid thus produced was filtered, washed with methanol, and dried. 13.3 g of a white powder was obtained as the target material at a yield of 78percent. (0154) The molecular weight of the product was measured using fast atom bombardment-mass spectrometry (FAB-MS) to be 411, consistent with Compound A.
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Technical Information

? Alkyl Halide Occurrence ? Baeyer-Villiger Oxidation ? Barbier Coupling Reaction ? Baylis-Hillman Reaction ? Benzylic Oxidation ? Birch Reduction ? Blanc Chloromethylation ? Bucherer-Bergs Reaction ? Clemmensen Reduction ? Corey-Bakshi-Shibata (CBS) Reduction ? Corey-Chaykovsky Reaction ? Fischer Indole Synthesis ? Friedel-Crafts Reaction ? General Reactivity ? Grignard Reaction ? Henry Nitroaldol Reaction ? Hiyama Cross-Coupling Reaction ? Horner-Wadsworth-Emmons Reaction ? Hydride Reductions ? Hydrogenolysis of Benzyl Ether ? Kinetics of Alkyl Halides ? Kumada Cross-Coupling Reaction ? Lawesson's Reagent ? Leuckart-Wallach Reaction ? McMurry Coupling ? Meerwein-Ponndorf-Verley Reduction ? Passerini Reaction ? Paternò-Büchi Reaction ? Petasis Reaction ? Peterson Olefination ? Pictet-Spengler Tetrahydroisoquinoline Synthesis ? Preparation of Aldehydes and Ketones ? Preparation of Alkylbenzene ? Preparation of Amines ? Prins Reaction ? Reactions of Aldehydes and Ketones ? Reactions of Alkyl Halides with Reducing Metals ? Reactions of Amines ? Reactions of Benzene and Substituted Benzenes ? Reactions of Dihalides ? Reformatsky Reaction ? Robinson Annulation ? Schlosser Modification of the Wittig Reaction ? Schmidt Reaction ? Specialized Acylation Reagents-Ketenes ? Stille Coupling ? Stobbe Condensation ? Substitution and Elimination Reactions of Alkyl Halides ? Suzuki Coupling ? Tebbe Olefination ? Ugi Reaction ? Vilsmeier-Haack Reaction ? Wittig Reaction ? Wolff-Kishner Reduction
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