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[ CAS No. 39859-36-4 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 39859-36-4
Chemical Structure| 39859-36-4
Structure of 39859-36-4 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 39859-36-4 ]

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Product Citations

Product Details of [ 39859-36-4 ]

CAS No. :39859-36-4 MDL No. :MFCD00059962
Formula : C13H10BrNO Boiling Point : No data available
Linear Structure Formula :- InChI Key :LXJVUGANBDAASB-UHFFFAOYSA-N
M.W : 276.13 Pubchem ID :99677
Synonyms :

Calculated chemistry of [ 39859-36-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 16
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.0
Num. rotatable bonds : 2
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 68.42
TPSA : 43.09 ?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) : -5.27 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.04
Log Po/w (XLOGP3) : 3.83
Log Po/w (WLOGP) : 3.27
Log Po/w (MLOGP) : 3.0
Log Po/w (SILICOS-IT) : 3.33
Consensus Log Po/w : 3.09

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.39
Solubility : 0.0113 mg/ml ; 0.0000409 mol/l
Class : Moderately soluble
Log S (Ali) : -4.43
Solubility : 0.0102 mg/ml ; 0.0000371 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -5.36
Solubility : 0.00122 mg/ml ; 0.00000442 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 1.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.88

Safety of [ 39859-36-4 ]

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

Application In Synthesis of [ 39859-36-4 ]

* 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 [ 39859-36-4 ]

[ 39859-36-4 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 16619-14-0 ]
  • [ 39859-36-4 ]
  • C28H19BrN2 [ No CAS ]
YieldReaction ConditionsOperation in experiment
77% With 2,4,6-tripropyl-1,3,5,2,4,6-trioxatriphosphinane-2,4,6-trioxide; In ethyl acetate; at 60℃; for 24h;Inert atmosphere; General procedure: To a mixture of 2-aminobenzophenone (1.1mmol, 0.22g) and 2-phenyl-2,3-dihydroquinolin-4-one (1.1mmol, 0.25g) was added T3P? (2.2mmol, 0.70g) and the reaction mixture stirred at 60°C for 24h. Water (100mL) was added to dissolve T3P? and the mixture extracted with dichloromethane (3×60mL). The combined organic extracts were washed with brine, dried over Na2SO4 and the solvent removed under reduced pressure. The crude product was recrystallized from methanol to give product 6a as yellow needles (57percent).
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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 ? Buchwald-Hartwig C-N Bond and C-O Bond Formation Reactions ? Chan-Lam Coupling 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 ? Mannich 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 ? Specialized Acylation Reagents-Vilsmeier Reagent ? 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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