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[ CAS No. 5676-56-2 ] {[proInfo.proName]}

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Chemical Structure| 5676-56-2
Chemical Structure| 5676-56-2
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Quality Control of [ 5676-56-2 ]

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Product Details of [ 5676-56-2 ]

CAS No. :5676-56-2 MDL No. :MFCD08702771
Formula : C8H6BrNO Boiling Point : -
Linear Structure Formula :- InChI Key :ZBCCSPFGJDVVJB-UHFFFAOYSA-N
M.W : 212.04 Pubchem ID :10104599
Synonyms :

Calculated chemistry of [ 5676-56-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.12
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 46.68
TPSA : 26.03 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.57 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.39
Log Po/w (XLOGP3) : 2.85
Log Po/w (WLOGP) : 2.9
Log Po/w (MLOGP) : 2.06
Log Po/w (SILICOS-IT) : 3.02
Consensus Log Po/w : 2.64

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.56
Solubility : 0.059 mg/ml ; 0.000278 mol/l
Class : Soluble
Log S (Ali) : -3.06
Solubility : 0.187 mg/ml ; 0.00088 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.16
Solubility : 0.0147 mg/ml ; 0.0000692 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.29

Safety of [ 5676-56-2 ]

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 [ 5676-56-2 ]

* 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 [ 5676-56-2 ]

[ 5676-56-2 ] Synthesis Path-Downstream   1~12

  • 1
  • [ 60-35-5 ]
  • [ 40925-68-6 ]
  • [ 5676-56-2 ]
  • 2
  • [ 95-21-6 ]
  • [ 5676-56-2 ]
  • 3
  • [ 95-55-6 ]
  • [ 5676-56-2 ]
  • 4
  • [ 1445-45-0 ]
  • [ 40925-68-6 ]
  • [ 5676-56-2 ]
YieldReaction ConditionsOperation in experiment
for 1.5h;Heating / reflux; A solution of 2-amino-4-bromophenol (1 g, 5.32 mmol) in trimethyl orthoacetate (20 [ML)] was refluxed for 1.5 hours. The reaction was then cooled and the solvent removed under reduced pressure to give 1.1 g of title compound. [C8H6BRNO] Mass (calculated): [212]; (found): [[M+H+]] = 212,214 (Br). NMR (400 MHz, dmso-d6): 2.55 (3H, s, CH3) ; 7.3 [(1H,] d, J = 8 Hz, aryl-H); 7.35 [(1H,] dd, J = 1 and 8 Hz, aryl-H); 7.75 [(1H,] d, [J] = 2 Hz, aryl-H).
for 1.5h;Reflux; General procedure: The 5-halogeno-2-methylbenzoxazoles were prepared by the treatment of the corresponding 2-amino-4-halogenophenol with either acetic anhydride (X = F or Cl) [14] or trimethylorthoacetate (X = Br) [15]. 2-Amino-4-chlorophenol was commercially available; 2-amino-4-fluorophenol and 2-amino-4-bromophenol were obtained by reduction of the corresponding 2-nitro-4-halogenophenol with H2/Pd [16] and SnCl2·2H2O [17], respectively. Attempts to reduce 2-nitro-4-bromophenol with H2/Pd resulted in debromination of the aromatic ring. The 2-nitro-4-halogenophenols were prepared in batches from the 4-halogenophenols by careful nitration in acetic acid at 15-20 C [18] on a small scale (2-5 g of halogenophenol). Nitration of fluorophenolrequired only 2 min, but nitration of bromophenol required 2-16 h (typically around 3 h); attempts to scale up the reaction resulted in reduced yields. Scheme 3 summarizes these synthetic routes.
  • 5
  • [ 5676-56-2 ]
  • [ 127972-02-5 ]
  • [ 628710-94-1 ]
YieldReaction ConditionsOperation in experiment
With potassium carbonate;tetrakis(triphenylphosphine) palladium(0); In ethanol; toluene; for 20h;Heating / reflux; A solution of [5-FORMYL-2-METHOXYBENZENEBORONIC] acid [(1] g, 5.6 mmol), 2- methyl-5-bromobenzoxazole (1 g, 4.72 mmol) and [K2CO3] (1.63 g, 11.8 mmol) in ethanol (20 mL) and toluene (40 mL) was degassed prior to addition of Pd (Ph3) 4 (55 mg, 0.047 mmol). The mixture was refluxed for 20 hours then cooled and filtered through diatomaceous earth. The filtrate was concentrated in vacuo, extracted with ethyl acetate, washed with water and the organic layer dried over sodium sulphate. The crude was purified by column chromatography (heptane/ethyl acetate 7/3 to 6/4) to give 1.13 g of title compound. [C16HL3NO4] Mass (calculated): [267]; (found): [M+H+] : 268. NMR (400 MHz, [CDC13)] : 2.6 (3H, s, CH3) ; 3.85 (3H, s, CH30) ; 7.05 [(1H,] d,, JI = [8 HZ, ARYL-H); 7.35 (1H, D, , J = 8 HZ, ARYL-H); 7.45 (1H, D, , J = 8 HZ, ARYL-H);] 7.75 [(1H,] s, aryl-H); 7.8-7. 85 (2H, m, aryl-H); 9.9 [(1H,] s, CHO).
  • 6
  • [ 5676-56-2 ]
  • [ 121-43-7 ]
  • 2-methyl-1,3-benzoxazol-5-yl borate [ No CAS ]
YieldReaction ConditionsOperation in experiment
With n-butyllithium; In tetrahydrofuran; hexane; water; Reference Example 192 In THF (94 ml) was dissolved <strong>[5676-56-2]5-bromo-2-methyl-1,3-benzoxazole</strong> (9.4 g), and to the solution was added dropwise at -78 C. 1.6M n-butyllithium/hexane (30.5 ml). The mixture was stirred for 1 hour, and to the mixture was added dropwise a solution of trimethoxyborane (9.2 ml) in THF (9.2 ml). The mixture was stirred for 30 minutes and warmed to room temperature. To the mixture was added water (37.6 ml), and the mixture was stirred for 15 minutes. The reaction solution was extracted with ethyl acetate, washed with saturated brine and dried with magnesium sulfate. Under reduced pressure, the solvent was removed, and the residue was washed with hexane/isopropylether to give 2-methyl-1,3-benzoxazol-5-yl borate (5.5 g). 1H-NMR (200 MHz, DMSO-d6) delta 2.17(3H, s), 6.88-6.93(1H, m), 7.14-7.40(1H, m), 7.48-7.56(1H, m), 10.24(2H, br).
  • 7
  • [ 1445-45-0 ]
  • [ 7693-52-9 ]
  • [ 5676-56-2 ]
  • 8
  • [ 5676-56-2 ]
  • [ 1101873-47-5 ]
  • [ 1204664-78-7 ]
YieldReaction ConditionsOperation in experiment
With potassium carbonate;copper(l) iodide; 8-quinolinol; In dimethyl sulfoxide; at 160℃; for 0.5h;Microwave irradiation; Step D. Example 5[00133] A mixture of <strong>[5676-56-2]5-bromo-2-methylbenzo[d]oxazole</strong> (81 mg, 0.38 mmol), 4- (l-(5-propylpyrimidin-2-yl)piperidin-4-yloxy)pyridin-2(lH)-one (80 mg, 0.25 mmol), quinolin-8-ol (11 mg, 0.076 mmol, Alfa Aesar), potassium carbonate (46 mg, 0.33 mmol), Copper(I) iodide (15 mg, 0.076 mmol, Alfa Aesar) in DMSO (2 mL) was heated under microwave condition 160 0C for 30 min. The resulting mixture was diluted with H2O and extracted with EtOAc (2X). The combined organic layers were concentrated in vacuo to a green oil. The oil was purified by flash chromatography (SiO2, 0 to 5% MeOH in CH2Cl2) to yield 37 mg of desired product as a light brown solid. 1H NMR (400 MHz, DMSO-d6) delta ppm 8.30 (s, 2 H) 7.81 (d, J=8.53 Hz, 1 H) 7.74 (d, J=2.01 Hz, 1 H) 7.66 (d, J=7.53 Hz, 1 H) 7.39 (dd, J=8.78, 2.01 Hz, 1 H) 6.05-6.17 (m, 2 H) 4.74-4.89 (m, 1 H) 4.22-4.34 (m, 2 H) 3.49-3.61 (m, 2 H) 2.71 (s, 3 H) 2.44 (t, J=7.53 Hz, 2 H) 2.00-2.16 (m, 2 H) 1.50-1.75 (m, 4 H) 0.94 (t, J=7.28 Hz, 3 H). MS (ESI) 446 (M+H).
  • 9
  • [ 5676-56-2 ]
  • [ 74-88-4 ]
  • [ 1227098-65-8 ]
YieldReaction ConditionsOperation in experiment
In acetone; Fluorescent dye molecule (F) is prepared by reacting 5-bromo-2-methyl-l,3-benzoxazole with iodomethane in acetone to yield an iodo salt, reacting the iodo salt with an appropriate aldehyde in ethanol to yield a dye derivative, and then coupling the dye derivative with an appropriate boronic acid via a Suzuki reaction.
  • 10
  • [ 5676-56-2 ]
  • [ 110556-33-7 ]
  • C13H15NO3 [ No CAS ]
  • 11
  • [ 1450-75-5 ]
  • [ 5676-56-2 ]
  • [ 42524-21-0 ]
YieldReaction ConditionsOperation in experiment
65%; 7% With acetylhydroxamic acid; sulfuric acid; In acetonitrile; at 80℃; under 1292.9 Torr; for 0.166667h;Microwave irradiation; General procedure: 2-Hydroxy acetophenone 4a (1.0 g, 7.4 mmol), acetohydroxamic acid (0.83 g, 11.0 mmol), acetonitrile (3 ml), and conc. H2SO4 (0.2 ml) were taken into a 10 ml pressure tube and subjected to microwave heating (CEM discover, 360 W, 80 C, 25 psi) for 8 min. Next, the reaction mixture was diluted with ethyl acetate (3 ml) and to this; saturated sodium bicarbonate solution (5 ml) was added drop-wise. The mixture was extracted with ethyl acetate (2 × 10 ml) and the combined organic layer was washed with saturated NaCl solution, dried over anhy. Na2SO4, and concentrated under reduced pressure. Purification of the mixture by normal column chromatography (silica gel 60-120 mesh, ethyl acetate/hexane: 1:9) gave benzoxazole 5a (0.67 g, 70%) in the form of a yellow oil and 2-hydroxy acetophenone oxime 6a (68 mg, 6%, mp 104-107 C) in the form of a white powder.
  • 12
  • [ 5676-56-2 ]
  • [ 446-52-6 ]
  • C15H9BrFNO [ No CAS ]
YieldReaction ConditionsOperation in experiment
With N-benzyl-N,N,N-triethylammonium chloride; sodium hydroxide; In dichloromethane; water;Inert atmosphere; General procedure: The SBOs were prepared by the base-catalysed condensation of the appropriate 5-halogeno-2-methylbenzoxazole with the requisite aromatic aldehyde under phase transfer conditions. In a typical experiment, equimolar quantities (5 mmol) of the starting materials were dissolved in dichloromethane (20-50 ml) in the presence of benzyltriethylammonium chloride (3 mmol) and stirred magnetically under a nitrogen atmosphere as an aqueous solution of sodium hydroxide (50%, w/v, 5 ml) was added dropwise over a period of 10 min. After being stirred for 2-36 h until analytical thin layer chromatography indicated that the reaction was complete, the mixture was diluted with water (50 ml) and the SBO was extracted with dichloromethane (3×20 ml), dried (MgSO4), filtered, evaporated under reduced pressure and recrystallized from aqueous methanol or ethanol.
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