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[ CAS No. 122394-38-1 ] {[proInfo.proName]}

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Chemical Structure| 122394-38-1
Chemical Structure| 122394-38-1
Structure of 122394-38-1 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 122394-38-1 ]

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Product Citations

Product Details of [ 122394-38-1 ]

CAS No. :122394-38-1 MDL No. :MFCD18206246
Formula : C9H7BrO3 Boiling Point : -
Linear Structure Formula :- InChI Key :SCPBADGYTPFIQF-UHFFFAOYSA-N
M.W : 243.05 Pubchem ID :10890094
Synonyms :

Calculated chemistry of [ 122394-38-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.11
Num. rotatable bonds : 3
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 50.43
TPSA : 43.37 ?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) : -6.11 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.05
Log Po/w (XLOGP3) : 2.35
Log Po/w (WLOGP) : 1.8
Log Po/w (MLOGP) : 1.73
Log Po/w (SILICOS-IT) : 2.26
Consensus Log Po/w : 2.04

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.97
Solubility : 0.26 mg/ml ; 0.00107 mol/l
Class : Soluble
Log S (Ali) : -2.9
Solubility : 0.306 mg/ml ; 0.00126 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.28
Solubility : 0.127 mg/ml ; 0.000524 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.61

Safety of [ 122394-38-1 ]

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 [ 122394-38-1 ]

* 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 [ 122394-38-1 ]

[ 122394-38-1 ] Synthesis Path-Downstream   1~12

  • 1
  • [ 20763-19-3 ]
  • [ 122394-38-1 ]
  • [ 122283-38-9 ]
  • 2
  • [ 21165-13-9 ]
  • [ 122394-38-1 ]
  • 3
  • [ 264882-02-2 ]
  • [ 122394-38-1 ]
  • 6
  • [ 122394-38-1 ]
  • (E)-3-Methoxy-2-[2-(5,5,8,8-tetramethyl-5,6,7,8-tetrahydro-naphthalen-2-yl)-phenyl]-acrylic acid methyl ester [ No CAS ]
  • 7
  • [ 122394-38-1 ]
  • (E)-3-Methoxy-2-[2-(3,5,5,8,8-pentamethyl-5,6,7,8-tetrahydro-naphthalen-2-yl)-phenyl]-acrylic acid methyl ester [ No CAS ]
  • 8
  • [ 122394-38-1 ]
  • [ 1066-54-2 ]
  • [ 158036-22-7 ]
YieldReaction ConditionsOperation in experiment
With nitrogen; triphenylphosphine;palladium diacetate; copper(I) iodide; In ethyl acetate; triethylamine; Example 1 Preparation of methyl 2-ethynylphenylglyoxylate O-methyloxime (compound 1, Table 2) 33.3 g (0.35 mol) of trimethylsilylacetylene, 3.8 g of palladium(II) acetate, 3.2 g of copper(I) iodide and 8.9 g of triphenylphosphine are added to a solution of 55.4 g (0.23 mol) of <strong>[122394-38-1]methyl 2-bromophenylglyoxylate</strong> in 415 ml of triethylamine, and nitrogen is then passed through the solution for 30 minutes. The reaction mixture is then heated at 90 C. for 45 minutes, is allowed to cool and is filtered off. The filtrate is evaporated down, the residue is taken up in ethyl acetate and the solution is washed with water. The organic phase is dried and evaporated down. 56.8 g of alpha-ketoester remain as a black oil. The crude product prepared in this manner is dissolved in 50 ml of methanol, 38.9 g (0.37 mol) of O-methylhydroxylamine hydrochloride are added and heating is carried out for 15 minutes at 60 C.
  • 9
  • 0-methylhydroxylamine hydrochloride [ No CAS ]
  • [ 122394-38-1 ]
  • [ 1066-54-2 ]
  • [ 158036-22-7 ]
YieldReaction ConditionsOperation in experiment
With nitrogen; triphenylphosphine;palladium diacetate; copper(I) iodide; In methanol; ethyl acetate; triethylamine; EXAMPLE 6 2-Ethynylphenylglyoxylic acid methyl ester-O-methyloxime (Compound F) 33.3 g (0.35 mol) of trimethylsilylacetylene, 3.8 g of palladium(II) acetate, 3.2 g of copper(I) iodide and 8.9 g of triphenylphosphine are added to a solution of 55.4 g (0.23 mol) of <strong>[122394-38-1]methyl 2-bromophenylglyoxylate</strong> in 415 ml of triethylamine, and nitrogen is passed through the solution for 30 minutes. The reaction mixture is then heated for 45 minutes at 90 C. The mixture is cooled and filtered. The filtrate is evaporated down, taken up in ethyl acetate and washed with water. The organic phase is dried and evaporated down. There remains 56.8 g of the alpha-keto ester as a black oil. The crude product prepared in this way is dissolved in 50 ml of methanol, 38.9 g (0.37 mol) of 0-methylhydroxylamine hydrochloride is added and the mixture is heated for 15 minutes at 60 C. The mixture is evaporated down, and the residue is taken up in ethyl acetate and washed with water. The organic phase is dried and evaporated down. There remains 52.4 g of the trimethylsilyl compound as a black oil. 1 H-NMR (CDCl3 /TMS): delta=0.22 (s,9H,SiMe3); 3.86; 4.06 (s,3H,OCH3); 7.25-7.61 ppm (m, 4H,aryl).
  • 10
  • [ 766-47-2 ]
  • [ 122394-38-1 ]
  • methyl 2-(2-methylphenyl)-ethynylphenylglyoxylate [ No CAS ]
YieldReaction ConditionsOperation in experiment
With nitrogen; triphenylphosphine;palladium diacetate; copper(I) iodide; In dichloromethane; triethylamine; a) Preparation of methyl 2-(2-methylphenyl)-ethynylphenylglyoxylate O-methyloxime (European Patent 253,213, No. 136) 300 mg of palladium(II) acetate, 1.5 g of triphenylphosphine and 100 mg of copper(I) iodide and 11 g (0.095 mol) of 2-methylphenylacetylene are added to a solution of 10 g (0.041 mol) of <strong>[122394-38-1]methyl 2-bromophenylglyoxylate</strong> in 50 ml of triethylamine. Nitrogen is passed through the solution for 30 minutes, after which the solution is heated for 3 hours at 80 C. After cooling, methylene chloride is added and the solution is washed with water. The organic phase is dried and evaporated down. 16.5 g of methyl 2-(2-methylphenyl)-ethynylphenylglyoxylate remain as a black oil. 1 H-NMR (CDCl3 /TMS): delta=2.53 (s, 3H, CH3); 3.81 (s, 3H, OCH3); 7.13-7.88 ppm (m, 8H, aryl).
  • 11
  • [ 57486-69-8 ]
  • [ 4009-98-7 ]
  • [ 122394-38-1 ]
  • (E)-methyl 3-methoxy-2-[2-(3-methylphenoxy)phenyl]propenoate [ No CAS ]
YieldReaction ConditionsOperation in experiment
With selenium(IV) oxide; potassium tert-butylate; In hexane; EXAMPLE 3 This Example illustrates an alternative synthesis of (E)-methyl 3-methoxy-2-[2-(3-methylphenoxy)phenyl]propenoate. A mixture of methyl ortho-bromophenylacetate (4.10 g, prepared as described in Example 1) and selenium dioxide (4.92 g) was stirred for 25 hours at 190 C. After cooling, the mixture was diluted with dichloromethane (100 ml) then filtered through `Supercel`. The filtrate was washed successively with saturated aqueous sodium bicarbonate (*2) and brine, then dried and concentrated to give a yellow liquid (3.60 g) containing (52% by GC-MS) <strong>[122394-38-1]methyl (2-bromobenzoyl)formate</strong> and unreacted methyl ortho-bromophenylacetate. Potassium tert-butoxide (2.33 g) was added to a vigorously-stirred suspension of (methoxymethyl)triphenylphosphonium chloride (7.90 g) in ether (80 ml) at room temperature. After 15 minutes, a solution of the crude <strong>[122394-38-1]methyl (2-bromobenzoyl)formate</strong> (3.60 g) in ether (10 ml) was added in a single portion. After a further 15 minutes, the reaction mixture was poured into water (150 ml), the aqueous and organic layers were separated, and the former was extracted with a further portion of ether (100 ml). The combined ether layers were washed successively with water (*2) and brine, then dried and concentrated to give a yellow oil (5.81 g) containing, in a ratio of about 6:5, the (E)- and (Z)-isomers respectively of methyl 2-(2-bromophenyl)-3-methoxypropenoate. Chromatography using ether:hexane (1:1) as eluant allowed the pure (Z)-isomer (0.450 g) to be isolated as a pale yellow oil, IR (film) 1712, 1638 cm-1, 1 H n.m.r delta 3.71 (3H, s), 3.95 (3H, s), 6.57 (1H, s) p.p.m.
  • 12
  • [ 1059607-62-3 ]
  • [ 122394-38-1 ]
  • (4R,5S)-methyl 5-(2-bromophenyl)-4-(4,4-dimethyl-2-oxooxazolidine-3-carbonyl)-2-thioxooxazolidine-5-carboxylate [ No CAS ]
  • [ 1219925-40-2 ]
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Technical Information

? Acyl Group Substitution ? Alkyl Halide Occurrence ? Baeyer-Villiger Oxidation ? Barbier Coupling Reaction ? Baylis-Hillman Reaction ? Benzylic Oxidation ? Birch Reduction ? Blanc Chloromethylation ? Bouveault-Blanc Reduction ? Bucherer-Bergs Reaction ? Catalytic Hydrogenation ? Clemmensen Reduction ? Complex Metal Hydride Reductions ? Corey-Bakshi-Shibata (CBS) Reduction ? Corey-Chaykovsky Reaction ? Ester Cleavage ? Fischer Indole Synthesis ? Friedel-Crafts Reaction ? General Reactivity ? Grignard Reaction ? 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 ? Passerini Reaction ? Paternò-Büchi Reaction ? Petasis Reaction ? Peterson Olefination ? Pictet-Spengler Tetrahydroisoquinoline Synthesis ? Preparation of Aldehydes and Ketones ? Preparation of Alkylbenzene ? Preparation of Amines ? 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 with Organometallic Reagents ? Reformatsky Reaction ? Robinson Annulation ? Schlosser Modification of the Wittig Reaction ? Schmidt Reaction ? Specialized Acylation Reagents-Carbodiimides and Related Reagents ? 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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; ;