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[ CAS No. 1835-02-5 ] {[proInfo.proName]}

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Chemical Structure| 1835-02-5
Chemical Structure| 1835-02-5
Structure of 1835-02-5 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 1835-02-5 ]

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Product Details of [ 1835-02-5 ]

CAS No. :1835-02-5 MDL No. :MFCD03425186
Formula : C10H11BrO3 Boiling Point : No data available
Linear Structure Formula :- InChI Key :-
M.W : 259.10 Pubchem ID :-
Synonyms :

Calculated chemistry of [ 1835-02-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.3
Num. rotatable bonds : 4
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 57.49
TPSA : 35.53 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.3 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.2
Log Po/w (XLOGP3) : 2.23
Log Po/w (WLOGP) : 2.28
Log Po/w (MLOGP) : 1.56
Log Po/w (SILICOS-IT) : 2.75
Consensus Log Po/w : 2.2

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.9
Solubility : 0.323 mg/ml ; 0.00125 mol/l
Class : Soluble
Log S (Ali) : -2.61
Solubility : 0.634 mg/ml ; 0.00245 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.86
Solubility : 0.0356 mg/ml ; 0.000137 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 1.99

Safety of [ 1835-02-5 ]

Signal Word:Danger Class:8
Precautionary Statements:P260-P264-P270-P280-P301+P330+P331-P303+P361+P353-P304+P340-P305+P351+P338-P310-P363-P405-P501 UN#:3261
Hazard Statements:H302-H314 Packing Group:Ⅱ
GHS Pictogram:

Application In Synthesis of [ 1835-02-5 ]

* 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 [ 1835-02-5 ]

[ 1835-02-5 ] Synthesis Path-Downstream   1~4

  • 1
  • [ 1835-02-5 ]
  • [ 619-60-3 ]
  • [ 426828-88-8 ]
  • 2
  • [ 1835-02-5 ]
  • [ 90008-50-7 ]
  • C17H19N3O3 [ No CAS ]
YieldReaction ConditionsOperation in experiment
General procedure: A stirred mixture of <strong>[90008-50-7]3-amino-6-propoxypyridazine</strong> 3 (4.50g, 29.4mmol), 2-bromo-1-[4-(2-methoxyethoxy)phenyl]ethanone 11 (8.03g, 29.4mmol) and EtOH (280mL) was heated at reflux for 2.5 hours. The mixture was cooled and NaHCO3 (2.50g, 30mmol) was added. The mixture was stirred at room temperature for 15 hours, heated at reflux for 1 hour, then cooled and evaporated. The residue was extracted with CHCl3 (150mL) and the extract washed with saturated, aqueous NaCl solution (50mL), dried (MgSO4) and evaporated. The residue was purified by flash chromatography over silica gel. Elution with 1-2% MeOH in CH2Cl2 afforded a green/brown solid. Treatment with decolourising charcoal and recrystallization from cyclohexane gave 6f (3.95g, 41%) as pale green crystals, m.p. 82.5-84C. 1H NMR (CDCl3) ? 1.06 (3H, t, J=7.2Hz), 1.75-1.94 (2H, m), 3.47 (3H, s), 3.74-3.81 (2H, m), 4.14-4.21 (2H, m), 4.27 (2H, t, J=6.6Hz), 6.68 (1H, d, J=9.3Hz), 7.00 (2H, d, J=8.8Hz), 7.76-7.88 (3H, m), 7.94 (1H, s). MS (APCI+) m/z 328 (M+H, 100%).
  • 3
  • [ 1835-02-5 ]
  • [ 5932-27-4 ]
  • ethyl 1-(2-(3,4-dimethoxyphenyl)-2-oxoethyl)-1H-pyrazole-5-carboxylate [ No CAS ]
YieldReaction ConditionsOperation in experiment
With potassium carbonate; In acetone; at 20℃; To a mixture of 2-bromo-1-(3,4-dimethoxyphenyl)ethanone (1.95 g, 7.53 mmol) and <strong>[5932-27-4]ethyl 1H-pyrazole-3-carboxylate</strong> (1.22 g, 8.72 mmol) in acetone (36 mL) at room temperature was added potassium carbonate (1.28 g, 9.23 mmol). Mixture stirred vigorously overnight and then was concentrated under reduced pressure. Resulting residue was taken up in ethyl acetate and washed with 4:1 water/brine. Layers were separated and aqueous was extracted with ethyl acetate. Combined organic layers were dried (Na2SO4), filtered, and concentrated under reduced pressure. Resulting residue was purified by silica gel column chromatography (10-60percent ethyl acetate in hexanes) to yield ethyl 1-(2-(3,4-dimethoxyphenyl)-2-oxoethyl)-1H-pyrazole-5-carboxylate 5.01.
  • 4
  • [ 214834-18-1 ]
  • [ 1835-02-5 ]
  • tert-butyl 4-(4-(3,4-dimethoxyphenyl)thiazol-2-yl)piperidine-1-carboxylate [ No CAS ]
YieldReaction ConditionsOperation in experiment
91% With potassium carbonate; In N,N-dimethyl-formamide; at 110℃; for 16h; To a stirred solution of tert-butyl 4-carbamothioylpiperidine-1 -carboxylate (200 mg, 818.5 imol) in N,N-dimethylformamide (5 mL) was added 2-bromo-1-(3,4-dimethoxyphenyl)ethanone (212 mg, 818.50imol) and potassium carbonate (124 mg, 900 imol). The mixture was stirred at 110 Cfor 16 h. The reaction mixture was quenched with water (10 mL) and extracted with ethyl acetate (40 mL x 3). The combined organic phases were washed with saturated aqueous sodium chloride solution (10 mL), dried over anhydrous sodium sulfate, filtered, and concentrated to give tert-butyl 4-(4-(3,4- dimethoxyphenyl)thiazol-2-yl)piperidine-1 -carboxylate (300 mg, 742 imol, 91 %) as a yellow solid. Thiswas used directly without further purification. LCMS (ESI) m/z: [M÷H]÷ 405.3.
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Technical Information

? Acidity of Phenols ? Alkyl Halide Occurrence ? Baeyer-Villiger Oxidation ? Barbier Coupling Reaction ? Baylis-Hillman Reaction ? Benzylic Oxidation ? Birch Reduction ? Blanc Chloromethylation ? Bucherer-Bergs Reaction ? Chan-Lam Coupling Reaction ? Clemmensen Reduction ? Corey-Bakshi-Shibata (CBS) Reduction ? Corey-Chaykovsky Reaction ? Electrophilic Substitution of the Phenol Aromatic Ring ? Etherification Reaction of Phenolic Hydroxyl Group ? Fischer Indole Synthesis ? Friedel-Crafts Reaction ? General Reactivity ? Grignard Reaction ? Halogenation of Phenols ? Henry Nitroaldol Reaction ? Hiyama Cross-Coupling Reaction ? Horner-Wadsworth-Emmons Reaction ? Hydride Reductions ? Hydrogenolysis of Benzyl Ether ? Kinetics of Alkyl Halides ? Kumada Cross-Coupling Reaction ? Lawesson's Reagent ? Leuckart-Wallach Reaction ? McMurry Coupling ? Meerwein-Ponndorf-Verley Reduction ? Nomenclature of Ethers ? Oxidation of Phenols ? Passerini Reaction ? Paternò-Büchi Reaction ? Pechmann Coumarin Synthesis ? Petasis Reaction ? Peterson Olefination ? Pictet-Spengler Tetrahydroisoquinoline Synthesis ? Preparation of Aldehydes and Ketones ? Preparation of Alkylbenzene ? Preparation of Amines ? Preparation of Ethers ? Prins Reaction ? 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 ? Reformatsky Reaction ? Reimer-Tiemann Reaction ? Robinson Annulation ? Schlosser Modification of the Wittig Reaction ? Schmidt Reaction ? Specialized Acylation Reagents-Ketenes ? Stille Coupling ? Stobbe Condensation ? Substitution and Elimination Reactions of Alkyl Halides ? Suzuki Coupling ? Tebbe Olefination ? Ugi Reaction ? Vilsmeier-Haack Reaction ? Wittig Reaction ? Wolff-Kishner Reduction
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; ;