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[ CAS No. 57543-36-9 ] {[proInfo.proName]}

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Chemical Structure| 57543-36-9
Chemical Structure| 57543-36-9
Structure of 57543-36-9 * Storage: {[proInfo.prStorage]}

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Product Details of [ 57543-36-9 ]

CAS No. :57543-36-9 MDL No. :MFCD00839421
Formula : C8H7BrO3 Boiling Point : -
Linear Structure Formula :- InChI Key :OHSSWZLKWHLYFP-UHFFFAOYSA-N
M.W : 231.04 Pubchem ID :818108
Synonyms :

Calculated chemistry of [ 57543-36-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.12
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 48.04
TPSA : 46.53 ?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) : -6.12 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.63
Log Po/w (XLOGP3) : 2.24
Log Po/w (WLOGP) : 1.98
Log Po/w (MLOGP) : 1.25
Log Po/w (SILICOS-IT) : 2.18
Consensus Log Po/w : 1.85

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.92
Solubility : 0.277 mg/ml ; 0.0012 mol/l
Class : Soluble
Log S (Ali) : -2.85
Solubility : 0.324 mg/ml ; 0.0014 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.76
Solubility : 0.403 mg/ml ; 0.00175 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.57

Safety of [ 57543-36-9 ]

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

Application In Synthesis of [ 57543-36-9 ]

* 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 [ 57543-36-9 ]

[ 57543-36-9 ] Synthesis Path-Downstream   1~14

  • 1
  • [ 673-22-3 ]
  • [ 57543-36-9 ]
YieldReaction ConditionsOperation in experiment
90% With bromine; acetic acid; at 0 - 20℃; for 2h; In a 250 mL flask, 2-hydroxy-4-methoxybenzaldehyde (5 g, 32.9 mmol) was dissolved in acetic acid (65.7 mL), and cooled to 0 C, then Br2 (1 .862 ml, 36.1 mmol) in 10 mL acetic acid was added slowly. Upon complete addition, the reaction mixture was allowed to warm to room temperature, and stirred for 2 h. 100 mL of water was added to reaction flask, and the resulting white precipitate was filtered and washed with water. Drying under vacuum afforded the title compound (6.8 g, 29.4 mmol, 90 % yield). MS (M+1 ) = 233.3. 1H NMR (400 MHz, CHLOROFORM-d) delta 1 1.45 (s, 1 H), 9.70 (s, 1 H), 7.69 (s, 1 H), 6.49 (s, 1 H), 3.96 (s, 3H).
87% With bromine; acetic acid; at 0 - 20℃; for 1h; To a solution of a commercially available 2-hydroxy-4-methoxybenzaldehyde (1.18 g, 7.76 mmol) in glacial acetic acid (15 mL) was added a solution of Br2 (0.44 mL, 8.62 mmol) in glacial acetic acid (5 mL) at 0 C and the reaction mixture was warmed up and stirred at room temperature for 1 h. Water (30 mL) was added and the precipitate was collected by filtration. Water (30 mL) and CH2Cl2 (30 mL) were added to the white solid and the two phases were separated. The aqueous layer was extracted with CH2Cl2 (3 x 25 mL) and the combined organic layers were washed with brine (30 mL), dried over Na2SO4, filtered, and concentrated under reduced pressure to give the crude product 5-bromo-2-hydroxy-4-methoxybenzaldehyde which was further recrystallized from CH2Cl2 to furnish the desired product as a white solid (1.56 g, 6.75 mmol, 87 %).
80% With bromine; In dichloromethane; at 0 - 20℃; for 3h; 2-HYDROXY-4-METHOXYBENZALDEHYDE (6.0 g, 39 mmol) was dissolved in dichloromethane (50 ML) and cooled to 0 C using an ice-water bath. Bromine (6.8 g, 43 mmol) in dichloromethane (2 mL) was added dropwise to the cooled solution and stirred for 2 h at 0 C. The mixture was warmed to room temperature and stirred for an additional 1 h and the resulting yellow precipitate was collected. Recrystallization (ethyl acetate/hexanes) yielded 7.1 g (80%) of 5-bromo-2-hydroxy-4- methoxybenzaldehyde as white needles, m. p. 63-64'C.'H-NMR (300 MHz, CDC13) 6 11.43 (s, 1 H), 9.69 (s, 1 H), 7.68 (s, 1 H), 6.48 (s, 1 H), 3.95 (s, 3 H). Anal. Calcd. for C8H7BRO3 : C, 41.59 ; H, 3.05. Found: C, 41.86 ; H, 3.05.
76% With tetra-n-butylammonium tribromide; sodium hydrogencarbonate; sodium chloride; In dichloromethane; water; a. 3-Bromo-6-hydroxy-4-methoxy-benzaldehyde. A mixture of 2-hydroxy-4-methoxy-benzaldehyde (3.04 g, 20 mmol) and tetrabutylammonium tribromide (6.40 g, 20 mmol) in anhydrous dichloromethane (200 mL) was stirred at room temperature for 24 hours. The solution was washed successively with a saturated aqueous solution of NaHCO3 (150 mL), water (150 mL), a saturated aqueous solution of NaCl (150 mL), dried over MgSO4 and filtered. Removal of the solvent under reduced pressure gave a solid which was purified by column chromatography, using a Biotage 40M cartridge, eluding with 5% ethyl acetate/95% hexane to give 3-bromo-6-hydroxy-4-methoxy-benzaldehyde as a white solid (3.50 g, 76%). 1H NMR (500 MHz; CDCl3): delta3.94 (s, 3 H), 6.47 (s, 1 H), 7.67 (s, 1 H), 9.68 (s, 1 H), 11.43 (s, 1 H).
76% With tetra-n-butylammonium tribromide; sodium hydrogencarbonate; sodium chloride; In dichloromethane; water; a. 3-Bromo-6-hydroxy-4-methoxy-benzaldehyde A mixture of 2-hydroxy-4-methoxy-benzaldehyde (3.04 g, 20 mmol) and tetrabutylammonium tribromide (6.40 g, 20 mmol) in anhydrous dichloromethane (200 mL) was stirred at room temperature for 24 hours. The solution was washed successively with a saturated aqueous solution of NaHCO3 (150 mL), water (150 mL), a saturated aqueous solution of NaCl (150 mL), dried over MgSO4 and filtered. Removal of the solvent under reduced pressure gave a solid which was purified by column chromatography, using a Biotage 40M cartridge, eluding with 5% ethyl acetate/95% hexane to give 3-bromo-6-hydroxy-4-methoxy-benzaldehyde as a white solid (3.50 g, 76%). 1H NMR (500 MHz; CDCl3): delta3.94 (s, 3H), 6.47 (s, 1H), 7.67 (s, 1H), 9.68 (s, 1H), 11.43 (s, 1H).
With bromine; In dichloromethane; ethyl acetate; Example 62 3-[5-(Benzo[b]thien-2-yl)-2-carboxymethoxy-4-methoxyphenyl]-1-(3,4,5-trimethoxyphenyl)-2-propen-1-one, Sodium Salt Ex-62A: A solution of 2-hydroxy-4-methoxybenzaldehyde (3.03 g, 20 mmol) in 25 mL of dichloromethane was cooled to 0 C. and treated dropwise with a solution of bromine (3.41 g, 21 mmol) in 10 mL of dichloromethane. The reaction mixture was stirred at 0 C. for 1.5 hours. The solvent was removed by rotary evaporation to give a residue. The residue was taken up in EtOAc and washed with 3 portions of water. The organic layer was dried over MgSO4. The drying agent was removed by filtration, and solvent was removed by rotary evaporation to give 3.9 g of the desired 5-bromo-2-hydroxy-4-methoxybenzaldehyde as a solid, m.p. 111-115 C.
With bromine; 2-Hydroxy-4-methoxybenzaldehyde (20 g, 131.4 mmol) was brominated to give 5-bromo-2-hydroxy-4-methoxybenzaldehyde as a light yellow solid, followed by coupling with 4-methoxyphenylboronic acid (750 mg, 4.94 mmol) using method A to give 800 mg (75%) of 4-hydroxy-6,4'-dimethoxybiphenyl-3-carbaldehyde as a light yellow solid.

  • 2
  • [ 6615-24-3 ]
  • [ 57543-36-9 ]
  • 3
  • [ 57543-36-9 ]
  • [ 114-70-5 ]
  • 6-bromo-7-methoxy-3-phenyl-coumarin [ No CAS ]
  • 4
  • [ 57543-36-9 ]
  • [ 130333-46-9 ]
  • 5
  • [ 57543-36-9 ]
  • 2-ethoxy-5-bromo-4-methoxy-benzaldehyde [ No CAS ]
  • 6
  • [ 57543-36-9 ]
  • [ 633357-97-8 ]
  • 7
  • [ 57543-36-9 ]
  • [ 117238-61-6 ]
  • 8
  • [ 57543-36-9 ]
  • [ 873980-72-4 ]
YieldReaction ConditionsOperation in experiment
59% With nitric acid; acetic acid; at 85℃; for 2h; 0.1 mol of <strong>[57543-36-9]5-bromo-2-hydroxy-4-methoxybenzaldehyde</strong> is dissolved in 20 ml of acetic acid and the solution is heated to 85[deg.] C. with stirring. Under this condition, 6.9 ml is added dropwise to the solution. 65% nitric acid solution was reacted for 2 h after the addition. After completion of the reaction, 50 ml of ice water was added to the solution to precipitate a yellow precipitate which was filtered and dried. It was then purified by column chromatography eluting with dichloromethane:methanol=40:1 to give a yellow solid, 59% yield.
  • 9
  • [ 57543-36-9 ]
  • 5-bromo-2-hydroxy-4-methoxy-benzaldehyde phenylhydrazone [ No CAS ]
  • 10
  • [ 116096-90-3 ]
  • [ 77-78-1 ]
  • [ 57543-36-9 ]
  • 11
  • [ 57543-36-9 ]
  • [ 874-86-2 ]
  • [ 84224-30-6 ]
  • 12
  • [ 626-35-7 ]
  • [ 43192-31-0 ]
  • [ 57543-36-9 ]
  • (4α,5β)-ethyl 4,6-dibromo-8-oxo-1-oxa-2-azaspiro<4,5>deca-2,6,9-triene-3-carboxylate [ No CAS ]
  • (4α,5β)-ethyl 4,6,9-tribromo-8-oxo-1-oxa-2-azaspiro<4,5>deca-2,6,9-triene-3-carboxylate [ No CAS ]
  • 13
  • ethyl (Z)-3-(3'-bromo-4'-methoxyphenyl)-2-nitroacrylate [ No CAS ]
  • [ 57543-36-9 ]
  • (4α,5β)-ethyl 7-bromo-4-chloro-8-oxo-1-oxa-2-azaspiro<4,5>-2,6,9-triene-3-carboxylate [ No CAS ]
  • (E)-ethyl 3-chloro-(5'-bromo-2'-chloro-4'-methoxyphenyl)-2-hydroxyiminopropionate [ No CAS ]
  • 14
  • [ 673-22-3 ]
  • [ 64-18-6 ]
  • [ 7726-95-6 ]
  • [ 127-09-3 ]
  • [ 57543-36-9 ]
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Technical Information

? Alkyl Halide Occurrence ? Appel Reaction ? Barbier Coupling Reaction ? Baylis-Hillman Reaction ? Benzylic Oxidation ? Birch Reduction ? Blanc Chloromethylation ? Bucherer-Bergs Reaction ? Buchwald-Hartwig C-N Bond and C-O Bond Formation Reactions ? Chugaev Reaction ? Clemmensen Reduction ? Complex Metal Hydride Reductions ? Corey-Chaykovsky Reaction ? Corey-Fuchs Reaction ? Corey-Kim Oxidation ? Dess-Martin Oxidation ? Fischer Indole Synthesis ? Friedel-Crafts Reaction ? General Reactivity ? Grignard Reaction ? Hantzsch Dihydropyridine Synthesis ? Henry Nitroaldol Reaction ? Hiyama Cross-Coupling Reaction ? Horner-Wadsworth-Emmons Reaction ? Hydride Reductions ? Hydrogenolysis of Benzyl Ether ? Jones Oxidation ? Julia-Kocienski Olefination ? Kinetics of Alkyl Halides ? Knoevenagel Condensation ? Kumada Cross-Coupling Reaction ? Leuckart-Wallach Reaction ? Martin's Sulfurane Dehydrating Reagent ? McMurry Coupling ? Meerwein-Ponndorf-Verley Reduction ? Mitsunobu Reaction ? Moffatt Oxidation ? Mukaiyama Aldol Reaction ? Nomenclature of Ethers ? Nozaki-Hiyama-Kishi Reaction ? Oxidation of Alcohols by DMSO ? Passerini Reaction ? Paternò-Büchi Reaction ? Petasis Reaction ? Pictet-Spengler Tetrahydroisoquinoline Synthesis ? Preparation of Alcohols ? Preparation of Aldehydes and Ketones ? Preparation of Alkylbenzene ? Preparation of Amines ? Preparation of Ethers ? Prins Reaction ? Reactions of Alcohols ? Reactions of Aldehydes and Ketones ? Reactions of Alkyl Halides with Reducing Metals ? Reactions of Amines ? Reactions of Benzene and Substituted Benzenes ? Reactions of Dihalides ? Reactions of Ethers ? Reactions with Organometallic Reagents ? Reformatsky Reaction ? Ritter Reaction ? Schlosser Modification of the Wittig Reaction ? Schmidt Reaction ? Sharpless Olefin Synthesis ? Stetter Reaction ? Stille Coupling ? Stobbe Condensation ? Substitution and Elimination Reactions of Alkyl Halides ? Suzuki Coupling ? Swern Oxidation ? Tebbe Olefination ? Ugi Reaction ? Vilsmeier-Haack Reaction ? Wittig Reaction ? Wolff-Kishner Reduction
Historical Records

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; ;