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[ CAS No. 14381-51-2 ] {[proInfo.proName]}

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Chemical Structure| 14381-51-2
Chemical Structure| 14381-51-2
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Clara Stuedemann ;

Abstract: Crystal engineering allows researchers to predict and modulate the behavior of molecules leading to improvement of physical properties without changing the intrinsic structure of the molecules. Recent methods of synthesis in the solid state use mechanochemistry to promote the self-assembly of cocrystals. Advantages of solid-state synthesis include meeting several of the 12 principles of green chemistry. Most notably, solid-state synthesis reduces derivatives, minimizes waste, and uses minimal solvent. This thesis work describes two sets of results. The first project involves three cocrystals of the anticancer agent 5-fluorouracil (5-fu): (5-fu)·(3,3’-bpe), (5-fu)·(4,4’-bpe), and a new polymorph of 2(5-fu)·(2,2’-bpe). We explored possible solvent effects on the two forms of 2(5-fu)·(2,2’-bpe) and report that methanol, 1:1 methanol:ethanol, acetonitrile and ethyl acetate yielded the previously reported form I while ethanol, hexane, isopropyl, and chloroform resulted in form II. Water is also reported as a unique solvent as it produced a mixture of both forms. In the second part of this thesis, we describe the discovery of three novel cocrystals, (3CC)·(2,2’-bpe) and 3(3CC)·2.5(2,2’-bpe) using 3-chlorocatechol (3CC); and 3-bromocatechol (3BC), (3BC)·(2,2’-bpe) as unsymmetrical templates for potential [2+2] photocycloadditions in the solid state. The products were analyzed using powder and single X-ray diffraction (PXRD and SCXRD)

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Product Details of [ 14381-51-2 ]

CAS No. :14381-51-2 MDL No. :MFCD00869768
Formula : C6H5BrO2 Boiling Point : -
Linear Structure Formula :- InChI Key :JPBDMIWPTFDFEU-UHFFFAOYSA-N
M.W : 189.01 Pubchem ID :26659
Synonyms :

Calculated chemistry of [ 14381-51-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 2.0
Molar Refractivity : 38.19
TPSA : 40.46 ?2

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 : Yes
Log Kp (skin permeation) : -5.81 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.4
Log Po/w (XLOGP3) : 2.31
Log Po/w (WLOGP) : 1.86
Log Po/w (MLOGP) : 1.58
Log Po/w (SILICOS-IT) : 1.58
Consensus Log Po/w : 1.75

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.96
Solubility : 0.207 mg/ml ; 0.0011 mol/l
Class : Soluble
Log S (Ali) : -2.8
Solubility : 0.301 mg/ml ; 0.00159 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.1
Solubility : 1.5 mg/ml ; 0.00793 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 1.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.38

Safety of [ 14381-51-2 ]

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 [ 14381-51-2 ]

* 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 [ 14381-51-2 ]

[ 14381-51-2 ] Synthesis Path-Downstream   1~14

  • 1
  • [ 2051-90-3 ]
  • [ 14381-51-2 ]
  • 4-bromo-2,2-diphenyl-benzo[1,3]dioxole [ No CAS ]
  • 2
  • [ 14381-51-2 ]
  • [ 290818-46-1 ]
  • 3
  • [ 14381-51-2 ]
  • cis,cis-2-Bromo-2,4-hexadienedioic acid [ No CAS ]
  • 5
  • [ 14381-51-2 ]
  • 3-((E)-11-Mercapto-undec-2-enyl)-benzene-1,2-diol [ No CAS ]
  • 6
  • [ 14381-51-2 ]
  • Acetic acid 2-acetoxy-6-((E)-11-hydroxy-undec-2-enyl)-phenyl ester [ No CAS ]
  • 7
  • [ 14381-51-2 ]
  • Acetic acid 2-acetoxy-6-((E)-11-acetylsulfanyl-undec-2-enyl)-phenyl ester [ No CAS ]
  • 8
  • [ 14381-51-2 ]
  • Acetic acid 2-acetoxy-6-((E)-11-methanesulfonyloxy-undec-2-enyl)-phenyl ester [ No CAS ]
  • 9
  • [ 14381-51-2 ]
  • Acetic acid 2-acetoxy-6-((E)-11-triisopropylsilanyloxy-undec-2-enyl)-phenyl ester [ No CAS ]
  • 10
  • [ 108-86-1 ]
  • α.β-dibromo-propionyl chloride [ No CAS ]
  • [ 14381-51-2 ]
  • 11
  • [ 14381-51-2 ]
  • [ 106-93-4 ]
  • [ 58328-39-5 ]
YieldReaction ConditionsOperation in experiment
45% With potassium fluoride; In DMF (N,N-dimethyl-formamide); at 135℃; for 3h; To <strong>[14381-51-2]2,3-dihydroxy-bromobenzene</strong> (3.0 g, 0.16 mole), KF (4.63 g, 0.080 mole), DMF (15 ML was added CH2Br2 (4.13 g, 0.024 moles).. This suspension was heated to 135° C. for 3 hours, cooled and filtered.. The filtrate was poured into 200 ML of ether and washed with water, 1 N KOH and brine.. The organic layer was dried over magnesium sulfate, filtered and the solvent removed under vacuum, to yield 2,3-Methylenedioxy-bromobenzene (1.45 g, 45 percent yield).
  • 12
  • CH3 I [ No CAS ]
  • [ 14381-51-2 ]
  • [ 55583-11-4 ]
  • [ 100-39-0 ]
  • [ 584-08-7 ]
  • [ 1838-94-4 ]
  • 2-methyl-4-(2,4-dibenzyloxyphenyl)-2-buten-1-ol [ No CAS ]
YieldReaction ConditionsOperation in experiment
With CuI; In acetone; EXAMPLE 18 2-Methyl-4-(2,4-dibenzyloxyphenyl)-2-Buten-1-ol A mixture of 7.5 g (0.039 mol) of <strong>[14381-51-2]1-bromo-2,3-dihydroxybenzene</strong>, 11.2 g (0.082 mol) of K2 CO3, and 14 g (0.082 mol) of benzyl bromide in 70 ml of acetone was stirred at room temperature overnight, or until all starting material disappeared as indicated by TLC. The reaction mixture was poured into water and the aqueous solution was extracted with ether. The organic layer was separated, dried over MgSO4 and concentrated to give 14.5 g product as white solid. This compound, 1-bromo-2,4-dibenzyloxybenzene, as formed in accordance with the above procedure is conveniently summarized by the following reaction: STR9 A solution of 5.5 g (0.015 mol) of 1-bromo-2,4-dibenzyloxybenzene and 3.7 g (0.025 mol) of CH3 I in 20 ml of ether was added dropwise to 950 mg of Mg turning. The reaction mixture was refluxed for 2 hours and then cooled to -10° C. One gram of CuI was added, and stirring was continued at -10° C. for 30 min. A solution of 3.5 g (01042 mol) of 3-methyl-3,4-epoxy-1-butene in 10 ml of ether was then added dropwise to the reaction mixture, and stirring continued for another hour at -10° C. The reaction was quenced by satd. NH4 Cl solution. The organic layer was separated, dried over MgSO4 and concentrated. Purification of the crude product by dry column chromatography gave 1.6 g of product (a mixture of cis/trans isomer 8:2) as white solid; m.p. 83°-85° C. The product, 2-methyl-4-(2,4-dibenzyloxyphenyl)-2-buten-1-ol, formed from 1-homo-2,4-dibenzyloxybenzene, is conveniently depicted by the following reaction: STR10
  • 13
  • [ 14381-51-2 ]
  • [ 6698-13-1 ]
YieldReaction ConditionsOperation in experiment
With sodium hydroxide; In dichloromethane; dimethyl sulfoxide; EXAMPLE 2 1,3-Benzodioxole-4-sulfonamide To a solution of 18.8 g <strong>[14381-51-2]3-bromocatechol</strong> (prepared according to the procedure of H. S. Mason, J. Am. Chem. Soc., 1947, 69, 2241) and 10 g methylene chloride in 150 ml dimethyl sulfoxide at ambient temperature under nitrogen is added 8.3 g of sodium hydroxide (powdered). The reaction mixture is heated at 120° C. for 2 hours. Steam distillation gives 13.5 g of the solid, 4-bromo-1,3-benzodioxole.
  • 14
  • [ 14381-51-2 ]
  • [ 134307-72-5 ]
  • [ 1095422-53-9 ]
YieldReaction ConditionsOperation in experiment
With caesium carbonate; In N,N-dimethyl-formamide; at 100℃; for 4h; The l-bromo-2,3-dimethoxybenzene (2.17 g, 10 mmol) was dissolved in DCM (60 ml) and treated with 1.0 M DCM solution OfBBr3 (15 mL, 15 mmol) at 0 °C and then allowed to warm to room temperature. After stirring overnight, the reaction mixture was cooled to 0 0C, 2 mL of MeOH was added, and the solvent was removed under vacuum. The residue was dissolved in 20 mL of EtOAc and washed with IN HCl (2 x 50 mL), water, brine and dried over Na2SO4. The solvent was removed under vacuum. The crude residue was then dissolved in DMF (40 mL) and Cs2CO3 (9.75 g, 30 mmol) and 2- (benzyloxycarbonylamino)ethyl methanesulfonate (6.8 g, 25 mmol) were added. After stirring at 100 0C under nitrogen for 2 h, a further amount OfCs2CO3 (9.75 g, 30 mmol) and 2-(benzyloxycarbonylamino)ethyl methanesulfonate (6.8 g, 25 mmol) were added. After stirring at 100 0C for 2 h, the reaction mixture was poured onto water (900 mL) and extracted with EtOAc (3 x 100 mL). The organic layers were combined, washed with water (50 mL) and dried over Na2SO4. The solvent was removed under vacuum and purified by flash chromatography using cyclohexane/EtOAc (8/2) as eluent to afford the title compound (2.45 g, 45percent yield) as a white solid. <n="54"/>ESMS; m/z 543, 545 (M+l), 560, 562 (M+18)1H-NMR (CDCl3): 63.54 (m, 4H), 4.06 (m, 4H), 5.09 (s, 4H), 5.62(bs, IH), 5.75(bs, IH), 6.82 (d, J= 8 Hz, IH), 6.91 (t, J= 8 Hz, IH), 7.13 (dd, J= 8 Hz, J= 1.3 Hz, IH), 7.32 (m, 10H). 13C-NMR (CDCl3): 540.5, 41.3, 66.8, 68.2, 71.8, 112.9, 118.0, 125.4, 128.1, 128.2, 128.5, 136.4, 152.6, 156.5.Theoretical Mass: (M + Na) 565.09501. Measured Mass: (M + Na) 565.09508 Microanalysis: percentC 57.58 (57.47), percentH 5.10 (5.01), percentN 5.16 (5.04) M.p. 54°C
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