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[ CAS No. 570391-20-7 ] {[proInfo.proName]}

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Chemical Structure| 570391-20-7
Chemical Structure| 570391-20-7
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Quality Control of [ 570391-20-7 ]

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Product Details of [ 570391-20-7 ]

CAS No. :570391-20-7 MDL No. :MFCD12405397
Formula : C6H4BrIO Boiling Point : -
Linear Structure Formula :- InChI Key :IQYQJLWQIUGDTI-UHFFFAOYSA-N
M.W : 298.90 Pubchem ID :22630182
Synonyms :

Calculated chemistry of [ 570391-20-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 48.88
TPSA : 20.23 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.06 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.94
Log Po/w (XLOGP3) : 2.91
Log Po/w (WLOGP) : 2.76
Log Po/w (MLOGP) : 3.15
Log Po/w (SILICOS-IT) : 3.03
Consensus Log Po/w : 2.76

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.02
Solubility : 0.0286 mg/ml ; 0.0000955 mol/l
Class : Moderately soluble
Log S (Ali) : -3.0
Solubility : 0.302 mg/ml ; 0.00101 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.61
Solubility : 0.0727 mg/ml ; 0.000243 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.21

Safety of [ 570391-20-7 ]

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 [ 570391-20-7 ]

* 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 [ 570391-20-7 ]

[ 570391-20-7 ] Synthesis Path-Downstream   1~11

  • 1
  • 5-bromo-3-amino-phenol [ No CAS ]
  • [ 570391-20-7 ]
  • 2
  • 3-bromo-5-iodophenyl boronic acid pinacol ester [ No CAS ]
  • [ 570391-20-7 ]
  • 3
  • [ 591-18-4 ]
  • [ 570391-20-7 ]
YieldReaction ConditionsOperation in experiment
86% With potassium hydrogen difluoride; dihydrogen peroxide; In water; N,N-dimethyl-formamide; at 20℃; for 16h; General procedure: [00184] To C (79,3 mg, 0.189 mmol) in DMF (0.6 ml.) was added KHF2 (44.3 mg, 0.567 mmol, 3.0 equiv) and H202 (56 of 30percent w/w in H20, 0,49 mmol, 2.6 equiv), and the mixture was stirred at room temperature for 16 h and then partitioned between H20 and ethyl acetate (4 mL each). The organic layer was separated, and the aqueous layer was extracted with ethyl acetate (4 mL). The combined organic layer was washed with H20 (3 mL) and brine (2 mL), dried over MgS04, and concentrated. The residue was purified by flash column chromatography (0 -> 50percent ethyl acetate in hexanes) to afford the product as a colorless solid (35.3 mg, 87percent yield). : 1 NMR (500 MHz, CDCk) delta 7.62 (s, 1H), 7.46 - 7.42 (m, 1H), 7.25 (d, J= 0.9 Hz, IH), 6.55 (bs, IH), 2.59 (s, 3H). 13C MR (126 MHz, CDCI3) delta 197.94 (s), 157.18 (s), 139.47 (s), 124.30 (s), 123.89 (s), 123.30 (s), 113.94 (s), 26.96 (s). HRMS (ESI-) calcd for [C8H6Br02-] ( -H+): 212.9557, found: 212.9557.
  • 5
  • [ 570391-20-7 ]
  • [ 824-94-2 ]
  • [ 915412-19-0 ]
YieldReaction ConditionsOperation in experiment
59% With potassium carbonate; In N,N-dimethyl-formamide; at 0 - 20℃; for 44h; <strong>[570391-20-7]3-Bromo-5-iodo-phenol</strong> (8.48 g, 28.37 mmol) was dissolved in DMF (50 mL) under dry argon and cooled to 0° C. Then potassium carbonate (3.92 g, 28.37 mmol) was added, followed by drop wise addition of 4-methoxybenzyl chloride (3.7 mL, 27.0 mmol). The mixture was slowly warmed to room temperature and stirred for 20 h. Additional 4-methoxybenzyl chloride (0.19 mL, 1.4 mmol) was added and the mixture was stirred for additional 24 h at room temperature. The reaction mixture was diluted with tert-butylmethyl ether (300 mL) and water (150 mL). The layers were separated and the aqueous one extracted with tert-butylmethyl ether (2.x.150 mL). The combined organics were washed with water and brine (150 mL), dried (Na2SO4) and concentrated to give the crude product which was purified by flash chromatography on silica gel (330 g, AcOEt/heptane 1:9). 1-Bromo-3-iodo-5-(4-methoxy-benzyloxy)-benzene (8.80 g, 59percent, purity 80percent, HPLC 220 nm) was obtained as a yellow oil.
59% With potassium carbonate; In N,N-dimethyl-formamide; at 0 - 20℃; for 44h; 1-Bromo-3-iodo-5-(4-methoxy-benzyloxy)-benzene<strong>[570391-20-7]3-Bromo-5-iodo-phenol</strong> (8.48 g, 28.37 mmol) was dissolved in DMF (50 mL) under dry argon and cooled to 0° C. Then potassium carbonate (3.92 g, 28.37 mmol) was added, followed by drop wise addition of 4-methoxybenzyl chloride (3.7 mL, 27.0 mmol). The mixture was slowly warmed to room temperature and stirred for 20 h. Additional 4-methoxybenzyl chloride (0.19 mL, 1.4 mmol) was added and the mixture was stirred for additional 24 h at room temperature. The reaction mixture was diluted with tert-butylmethyl ether (300 mL) and water (150 mL). The layers were separated and the aqueous one extracted with tert-butylmethyl ether (2.x.150 mL). The combined organics were washed with water and brine (150 mL), dried (Na2SO4) and concentrated to give the crude product which was purified by flash chromatography on silica gel (330 g, AcOEt/heptane 1:9). 1-Bromo-3-iodo-5-(4-methoxy-benzyloxy)-benzene (8.80 g, 59percent, purity 80percent, HPLC 220 nm) was obtained as a yellow oil.
59% With potassium carbonate; In N,N-dimethyl-formamide; at 0 - 20℃; for 44h; [0357] 3-Bromo-5-iodo-rhohenol (8.48 g, 28.37 mmol) was dissolved in DMF(50 niL) under dry argon and cooled to 0°C. Then potassium carbonate (3.92 g, 28.37 mmol) was added, followed by drop wise addition of 4- methoxybenzyl chloride (3.7 mL, 27.0 mmol). The mixture was slowly warmed to room temperature and stirred for 20 h. Additional 4-methoxybenzyl chloride (0.19 mL, 1.4 mmol) was added and the mixture was stirred for additional 24 h at room temperature. The reaction mixture was diluted with fert-butylmethyl ether (300 mL) and water (150 mL). The layers were separated and the aqueous one extracted with tert-butylmethyl ether (2 x 150 mL). The combined organics were washed with water and brine (150 mL), dried (Na2SO4) and concentrated to give the crude product which was purified by flash chromatography on silica gel (330 g, AcOEt/heptane 1:9). 1-Bromo- 3-iodo-5-(4-methoxy-benzyloxy)-benzene (8.80 g, 59 percent, purity 80percent, HPLC 220 nm) was obtained as a yellow oil.
  • 6
  • [ 915412-18-9 ]
  • [ 570391-20-7 ]
YieldReaction ConditionsOperation in experiment
96% With hydrogen bromide; acetic acid;tetrabutylammomium bromide; for 48h;Heating / reflux; 1-Bromo-3-iodo-5-methoxy-benzene (6.29 g, 20.1 mmol) was suspended in a solution of hydrogen bromide in acetic acid (33percent, 150 mL). Tetrabutylammonium bromide (0.5 g, 1.55 mmol) was added and the mixture was heated to reflux under vigorous stirring for 2 d. After cooling to room temperature the mixture was extracted with methylene chloride (3.x.100 mL). The combined organic layers were washed with water (50 mL), dried (MgSO4) and concentrated to give the crude product which was purified by flash chromatography on silica gel (300 g, AcOEt/heptane 1:9). 3-Bromo-5-iodo-phenol (21.2 g, 96percent) was obtained as pale brown solid.
96% With tetrabutylammomium bromide; hydrogen bromide; acetic acid; for 48h;Heating / reflux; 3-Bromo-5-iodo-phenol1-Bromo-3-iodo-5-methoxy-benzene (6.29 g, 20.1 mmol) was suspended in a solution of hydrogen bromide in acetic acid (33percent, 150 mL). Tetrabutylammonium bromide (0.5 g, 1.55 mmol) was added and the mixture was heated to reflux under vigorous stirring for 2 d. After cooling to room temperature the mixture was extracted with methylene chloride (3.x.100 mL). The combined organic layers were washed with water (50 mL), dried (MgSO4) and concentrated to give the crude product which was purified by flash chromatography on silica gel (300 g, AcOEt/heptane 1:9). 3-Bromo-5-iodo-phenol (21.2 g, 96percent) was obtained as pale brown solid.
96% With tetrabutylammomium bromide; hydrogen bromide; In acetic acid; for 48h;Heating / reflux; [0355] l-Bromo-3-iodo-5-methoxy-benzene (6.29 g, 20.1 mmol) was suspended in a solution of hydrogen bromide in acetic acid (33 percent, 150 mL). Tetrabutylammonium bromide (0.5 g, 1.55 mmol) was added and the mixture was heated to reflux under vigorous stirring for 2 d. After cooling to room temperature the mixture was extracted with methylene chloride (3 x 100 mL). The combined organic layers were washed with water (50 mL), dried (MgSO4) and concentrated to give the crude product which was purified by flash chromatography on silica gel (300 g, AcOEt/heptane 1:9). 3-Bromo-5-iodo- phenol (21.2 g, 96 percent) was obtained as pale brown solid.
  • 7
  • [ 570391-20-7 ]
  • [ 100-39-0 ]
  • [ 1215077-60-3 ]
YieldReaction ConditionsOperation in experiment
99% With potassium carbonate; In 1-methyl-pyrrolidin-2-one; at 70℃; for 1h;Inert atmosphere; Step 1: A mixture of <strong>[570391-20-7]3-bromo-5-iodophenol</strong> (1.40 g, 4.68 mmol), benzyl bromide (0.89 g, 5.20 mmol) and anhydrous K2CO3 (1.44 g, 10.4 mmol) in anhydrous NMP (8 mL) was stirred under argon at + 70 0C for 1 hour. The reaction mixture was partitioned between aqueous NH4Cl and hexanes. Aqueous layer was additionally extracted with hexanes and combined organic layers were washed with IN NaOH, brine, dried over anhydrous MgSO4 and concentrated under reduced pressure to give l-(benzyloxy)-3-bromo-5-iodobenzene as a colorless oil. Yield (2.14 g, 99percent); 1H NMR (400 MHz, <n="235"/>CDCl3) delta 7.45 (t, J = 1.4 Hz, IH), 7.32-7.40 (m, 5H), 7.26 (dd, J = 1.4, 2.2 Hz, IH), 7.09 (t, J= 2.0 Hz, IH), 5.00 (s, 2H).
99% With potassium carbonate; In acetonitrile; for 18h; Benzyl bromide (4.78 ml, 40.1 mmol) was added to a slurry of <strong>[570391-20-7]3-bromo-5-iodophenol</strong> (10.00g, 33.5 mmol) and potassium carbonate (13.87 g, 100 mmol) in acetonitrile (33.5ml). The resulting mixture was stirred for 18 h. Water and excess EtOAc was added. The organics were washed with water (2x) and brine (lx). The combined washes were back- extracted using EtOAc (2x). The combined organics were dried over Mg504, filtered, and concentrated to afford 1-(benzyloxy)-3-bromo-5-iodobenzene (14.06 g, 33.3 mmol, 99 percentyield) as an orange oil. MS (mlz) 388.9 (M+H).
50% Step 1: 1 -(benzyloxy)-3-bromo-5-iodobenzene To a solution of <strong>[570391-20-7]3-bromo-5-iodophenol</strong> (1.5 g, 5 mmol) in DMF (10 ml) was added K2003 (0.83 g, 6 mmol). The reaction mixture was then heated at 50 C for 30 minutes before the addition of KI (0.08 g, 0.5 mmol) and (bromomethyl)benzene (0.93 g, 5.4 mmol). The reaction continued to stir for 18 hours at 65 00. The mixture was poured intowater and extracted with EtOAc (3 x 100 ml). The combined organic layers were washedwith water (3 x 50 ml), brine, dried over Na2504, filtered and concentrated in vacuo. Theresultant residue was purified via flash column chromatography (0-10 percent EtOAc:Hexane)to afford the title compound as a yellow oil (1.3 g, 50percent yield). MS (mlz) 391.3 (M+H).
50% To a solution of <strong>[570391-20-7]3-bromo-5-iodophenol</strong> (1.5 g, 5 mmol) in DMF (10 ml) was added K2CO3 (0.83 g, 6 mmol). The reaction mixture was then heated at 50° C. for 30 minutes before the addition of KI (0.08 g, 0.5 mmol) and (bromomethyl)benzene (0.93 g, 5.4 mmol). The reaction continued to stir for 18 hours at 65° C. The mixture was poured into water and extracted with EtOAc (3*100 ml). The combined organic layers were washed with water (3*50 ml), brine, dried over Na2SO4, filtered and concentrated in vacuo. The resultant residue was purified via flash column chromatography (0-10percent EtOAc:Hexane) to afford the title compound as a yellow oil (1.3 g, 50percent yield). MS (m/z) 391.3 (M+H+).

  • 8
  • [ 570391-20-7 ]
  • 3-(1H-indol-4-yl)-5-(pyridin-3-yl)phenol [ No CAS ]
  • 10
  • [ 570391-20-7 ]
  • [ 1260030-02-1 ]
  • 11
  • [ 570391-20-7 ]
  • C28H24N2O3 [ No CAS ]
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