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[ CAS No. 2041-19-2 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 2041-19-2
Chemical Structure| 2041-19-2
Structure of 2041-19-2 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 2041-19-2 ]

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Product Details of [ 2041-19-2 ]

CAS No. :2041-19-2 MDL No. :MFCD00019082
Formula : C13H7BrO Boiling Point : -
Linear Structure Formula :- InChI Key :XWRAQISPRVFAQK-UHFFFAOYSA-N
M.W : 259.10 Pubchem ID :251999
Synonyms :

Calculated chemistry of [ 2041-19-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 63.01
TPSA : 17.07 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.1 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.4
Log Po/w (XLOGP3) : 3.92
Log Po/w (WLOGP) : 3.66
Log Po/w (MLOGP) : 3.27
Log Po/w (SILICOS-IT) : 4.31
Consensus Log Po/w : 3.51

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 : 0.00804 mg/ml ; 0.000031 mol/l
Class : Moderately soluble
Log S (Ali) : -3.98
Solubility : 0.0273 mg/ml ; 0.000105 mol/l
Class : Soluble
Log S (SILICOS-IT) : -5.93
Solubility : 0.000304 mg/ml ; 0.00000117 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.22

Safety of [ 2041-19-2 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 2041-19-2 ]

* 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 [ 2041-19-2 ]

[ 2041-19-2 ] Synthesis Path-Downstream   1~3

  • 1
  • [ 3469-20-3 ]
  • [ 2041-19-2 ]
  • 2
  • [ 902518-11-0 ]
  • [ 2041-19-2 ]
  • [ 1467099-23-5 ]
  • 3
  • [ 902518-11-0 ]
  • [ 2041-19-2 ]
  • 9-(2-(9H-carbazol-9-yl)phenyl)-3-bromo-9H-fluoren-9-ol [ No CAS ]
YieldReaction ConditionsOperation in experiment
80.2% 9-(2-Bromophenyl)-9H-carbazole (1.93 g, 6 mmol) was dissolved in 80 mL THF in a 200 mL Schlenk tube under argon. After the solution was cooled to -78 C, n-butyl lithium (2.63 mL, 6.3 mmol) was added dropwise. The resulting mixture was allowed to stir for 1 h at -78 C, and then 3-bromofluorenone (1.56 g, 6 mmol) in 50 mL THF was added. After 1 h reaction at -78 C, the mixture was gradually warmed up to room temperature overnight. 5 mL water was added to the mixture and THF was evaporated under reduced pressure. The resulting solid was dissolved in 80 mL dichloromethane and washed with water (3 * 50 mL). Then the organic layer was separated, dried over Na2SO4, filtered and evaporated. The resulting solid was further purified by column chromatography using petroleum ether/dichloromethane (3.5/1, v/v) as eluent to afford 9-(2-(9H-carbazol-9-yl)phenyl)-3-bromo-9H-fluoren-9-ol (2.41 g, 80.2%). A mixture of 9-(2-(9H-carbazol-9-yl)phenyl)-3-bromo-9H-fluoren-9-ol (1.80g, 3.58mmol), acetic acid (40mL) and hydrochloric acid (4.5mL) was stirred at 65C for 14h. After cooling to room temperature, filtered and washed with ethanol. The resulting solid was further purified by column chromatography using petroleum ether/ dichloromethane (3/1, v/v) as eluent to afford a white powder (1.63g, 93.6%).
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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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