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[ CAS No. 16650-55-8 ] {[proInfo.proName]}

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Chemical Structure| 16650-55-8
Chemical Structure| 16650-55-8
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Quality Control of [ 16650-55-8 ]

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Product Details of [ 16650-55-8 ]

CAS No. :16650-55-8 MDL No. :MFCD00094221
Formula : C11H7BrO2 Boiling Point : -
Linear Structure Formula :- InChI Key :FIJIPZQZVLCOMB-UHFFFAOYSA-N
M.W : 251.08 Pubchem ID :282591
Synonyms :

Calculated chemistry of [ 16650-55-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 58.61
TPSA : 37.3 ?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 : No
Log Kp (skin permeation) : -5.14 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.9
Log Po/w (XLOGP3) : 3.79
Log Po/w (WLOGP) : 3.3
Log Po/w (MLOGP) : 3.32
Log Po/w (SILICOS-IT) : 3.0
Consensus Log Po/w : 3.06

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -4.25
Solubility : 0.0142 mg/ml ; 0.0000566 mol/l
Class : Moderately soluble
Log S (Ali) : -4.27
Solubility : 0.0136 mg/ml ; 0.000054 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -4.3
Solubility : 0.0125 mg/ml ; 0.0000497 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.21

Safety of [ 16650-55-8 ]

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 [ 16650-55-8 ]

* 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 [ 16650-55-8 ]

[ 16650-55-8 ] Synthesis Path-Downstream   1~9

  • 1
  • [ 46258-62-2 ]
  • [ 16650-55-8 ]
  • 2
  • [ 46258-62-2 ]
  • [ 16650-55-8 ]
  • [ 32405-50-8 ]
  • 3
  • [ 16650-55-8 ]
  • [ 77-78-1 ]
  • [ 35615-97-5 ]
  • 4
  • [ 46258-62-2 ]
  • diluted aqueous nitric acid [ No CAS ]
  • [ 16650-55-8 ]
  • 6
  • [ 79-37-8 ]
  • [ 16650-55-8 ]
  • [ 35615-97-5 ]
YieldReaction ConditionsOperation in experiment
In methanol; 4-(dicyanomethylene)-2-methyl-6-(p-dimethylaminostyryl)-4H-pyran; N,N-dimethyl-formamide; (a) Methyl 4-bromo-1-naphthoate. A solution of 4-bromo-1-naphthoic acid (Fischer, A; et al, J. Chem. Soc., 1426 (1958)) oxalyl chloride (2.56 g), and DMF (5 muL) in DCM (100 mL) was stirred for 3 h, concentrated, then redissolved in DCM (5 mL). Methanol was added and stirring continued overnight. Following concentration and purification by chromatography (DCM) the product was afforded as a white solid (4.85 g). 1H NMR (DMSO-d6): delta 8.83-8.77 (m, 1H), 8.31-8.25 (m, 1 H), 8.01 (s, 1 H), 7.82-7.75 (m, 2H), 3.96 (s, 3 H); MS m/z 265 (M+H).
In methanol; 4-(dicyanomethylene)-2-methyl-6-(p-dimethylaminostyryl)-4H-pyran; N,N-dimethyl-formamide; (a) Methyl 4-bromo-1-naphthoate. A solution of 4-bromo-1-naphthoic acid (Fischer, A; et al, J. Chem. Soc., 1426 (1958)) oxalyl chloride (2.56 g), and DMF (5 muL) in DCM (100 mL) was stirred for 3 h, concentrated, then redissolved in DCM (5 mL). Methanol was added and stirring continued overnight. Following concentration and purification by chromatography (DCM) the product was afforded as a white solid (4.85 g). 1H NMR (DMSO-d6): delta 8.83-8.77 (m, 1H), 8.31-8.25 (m, 1 H), 8.01 (s, 1 H), 7.82-7.75 (m, 2H), 3.96 (s, 3 H); MS m/z 265 (M+H).
  • 7
  • [ 67-56-1 ]
  • [ 16650-55-8 ]
  • [ 35615-97-5 ]
YieldReaction ConditionsOperation in experiment
98% 4-bromo-naphthoic acid (4.0 g, 16.0 mmol) in a 250 mL three-necked flask, add 40 mL of S0C12, 5 drops of pyridine, and react at 85 C for 12 h. The excess was distilled off under reduced pressure The flask was cooled to room temperature. 60 mL of methanol was added to the flask. The reaction was heated at 85 C for 5 hours. The excess methanol was evaporated to give a pale yellow solid A (4.13 g) in 98% yield.
91% With sulfuric acid; for 18h;Reflux; Preparation 1: methyl 4-bromo-1-naphthoate To a solution of 4-bromo naphthoic acid (4.0 g, 15.9 mmol) in MeOH (75 mL) was added sulfuric acid (0.5 mL) and the reaction was heated to reflux for 18 hours. TLC 50:50 EtOAc:heptane showed consumption of starting material. The reaction was cooled and concentrated under vacuum to remove MeOH. The residue was diluted with EtOAc (150 mL), washed with water (100 mL), diluted with saturated NaHCO3 (100 mL), dried over Na2SO4 and concentrated under vacuum to afford a solid (3.85 g, 91%). 1H NMR (CDCl3) delta ppm: 8.96 (1H), 8.36 (1H), 8.02 (1H), 7.85 (1H), 7.70-7.66 (2H), 4.03 (3H).
0.55 g With sulfuric acid; for 3h;Reflux; General procedure: To a solution of 2.44 g (11.9 mmol) of 1-acetyl-4-chloronaphthalene in 5 mL of freshly distilled pyridine under N2 was added 3.33 g (13.1 mmol) of I2 dissolved in 15 mL of freshly distilled pyridine. The mixture was heated at reflux for 40 min, cooled to ambient temperature and diluted with ether until a brown precipitate formed. The precipitate was filtered off, suspended in 12 mL of 6 M aqueous NaOH and heated at reflux for 2 h. After cooling the solution was acidified with 10% HCl, the crude 4-chloro-1-naphthoic acid was extracted into ether and the ethereal extract was washed with brine. After drying (MgSO4) the solution was concentrated in vacuo. The product was dissolved in 25 mL of MeOH to which 5 mL of concentrated H2SO4 was cautiously added. The solution was heated at reflux for 3 h. After cooling to ambient temperature the crude ester was extracted into ether, the ethereal solution was washed with brine and dried (MgSO4). The solution was concentrated in vacuo to give 1.66 g (63%) of methyl 4-chloro-1-naphthoate as a brown oil, which was used without further purification
  • 8
  • [ 35615-97-5 ]
  • [ 16650-55-8 ]
YieldReaction ConditionsOperation in experiment
73% General procedure: To a solution of 2.44 g (11.9 mmol) of 1-acetyl-4-chloronaphthalene in 5 mL of freshly distilled pyridine under N2 was added 3.33 g (13.1 mmol) of I2 dissolved in 15 mL of freshly distilled pyridine. The mixture was heated at reflux for 40 min, cooled to ambient temperature and diluted with ether until a brown precipitate formed. The precipitate was filtered off, suspended in 12 mL of 6 M aqueous NaOH and heated at reflux for 2 h. After cooling the solution was acidified with 10% HCl, the crude 4-chloro-1-naphthoic acid was extracted into ether and the ethereal extract was washed with brine. After drying (MgSO4) the solution was concentrated in vacuo. The product was dissolved in 25 mL of MeOH to which 5 mL of concentrated H2SO4 was cautiously added. The solution was heated at reflux for 3 h. After cooling to ambient temperature the crude ester was extracted into ether, the ethereal solution was washed with brine and dried (MgSO4). The solution was concentrated in vacuo to give 1.66 g (63%) of methyl 4-chloro-1-naphthoate as a brown oil, which was used without further purification: 1H NMR (300 MHz, CDCl3) delta 3.90 (s, 3H), 7.38 (d, J = 7.8, 1H), 7.45-7.56 (m, 2H), 7.87 (d, J = 8.1, 1H), 8.18 (d, J = 8.4, 1H), 8.93 (d, J = 8.1, 1H); 13C NMR (75.5 MHz, CDCl3) delta 52.1, 124.6, 124.9, 125.8. 126.2, 127.1, 128.3, 129.9, 130.7, 132.3, 137.2, 166.9; GC/MS (EI) m/z (rel intensity) 220 (61), 189 (100), 161 (48), 126 (42).A mixture of 0.25 g (1.1 mmol) of methyl 4-chloro-1-naphthoate and 2.10 g (37.4 mmol) of KOH in 20 mL of H2O was heated at reflux for 12 h under N2. The reaction mixture was cooled to ambient temperature, acidified with concentrated HCl and the product was extracted into ether and dried (MgSO4). The organic phase was concentrated in vacuo to give 0.27 g (88%) of 4-chloro-1-naphthoic acid as an off-white solid
  • 9
  • [ 72287-26-4 ]
  • [ 16650-55-8 ]
  • potassium vinyltrifluoroborate [ No CAS ]
  • 4-vinyl-1-naphthoic acid [ No CAS ]
YieldReaction ConditionsOperation in experiment
With potassium carbonate; Example 37 Preparation of 4-vinyl-1-naphthoic acid (C179) To a stirred solution of 4-bromo-1-naphthoic acid (2.50 g, 9.98 mmol) in dimethyl sulfoxide (32.3 mL) was added potassium vinyltrifluoroborate (1.33 g, 9.96 mmol), potassium carbonate (3.85 g, 27.9 mmol) and [1,1'-bis(diphenylphosphino)ferrocene]-dichloropalladium(II) (0.364 g, 0.498 mmol). The reaction mixture was heated in an 80° C. bath for 18 hours. The reaction mixture was cooled to ambient temperature and diluted with 1 N aqueous hydrochloric acid solution (150 mL) and water (150 mL). The mixture was extracted with ethyl acetate. The organic layer was washed with brine, dried over sodium sulfate and concentrated under reduced pressure to afford crude compound. The crude compound was purified by column chromatography (SiO2, eluting with 0-100percent ethyl acetate gradient in hexanes) to afford the title compound as a bright yellow solid (1.36 g, 62percent): mp 147-155° C.; 1H NMR (300 MHz, acetone-d6) delta 11.42 (s, 1H), 9.16-9.03 (m, 1H), 8.31-8.25 (m, 2H), 7.77 (dd, J=7.7, 0.7 Hz, 1H), 7.70-7.57 (m, 3H), 5.95 (dd, J=17.2, 1.5 Hz, 1H), 5.62 (dd, J=11.1, 1.5 Hz, 1H); ESIMS m/z 197.1 ([M-H]-).
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