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[ CAS No. 24078-12-4 ] {[proInfo.proName]}

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Chemical Structure| 24078-12-4
Chemical Structure| 24078-12-4
Structure of 24078-12-4 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 24078-12-4 ]

Related Doc. of [ 24078-12-4 ]

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Product Citations

Product Details of [ 24078-12-4 ]

CAS No. :24078-12-4 MDL No. :MFCD07787171
Formula : C8H7BrO Boiling Point : No data available
Linear Structure Formula :- InChI Key :RCBPVESMGNZMSG-UHFFFAOYSA-N
M.W : 199.04 Pubchem ID :13555150
Synonyms :

Calculated chemistry of [ 24078-12-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.12
Num. rotatable bonds : 1
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 44.5
TPSA : 17.07 ?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) : -5.78 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.98
Log Po/w (XLOGP3) : 2.44
Log Po/w (WLOGP) : 2.57
Log Po/w (MLOGP) : 2.52
Log Po/w (SILICOS-IT) : 3.12
Consensus Log Po/w : 2.52

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -2.99
Solubility : 0.204 mg/ml ; 0.00102 mol/l
Class : Soluble
Log S (Ali) : -2.44
Solubility : 0.72 mg/ml ; 0.00362 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.59
Solubility : 0.0512 mg/ml ; 0.000257 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.19

Safety of [ 24078-12-4 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P305+P351+P338 UN#:
Hazard Statements:H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 24078-12-4 ]

* 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 [ 24078-12-4 ]

[ 24078-12-4 ] Synthesis Path-Downstream   1~10

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YieldReaction ConditionsOperation in experiment
78% [00281] 28B. 4-bromo-2-methylbenzaldehyde: To a solution of oxalyl chloride (249 mL, 497 mmol) in CH2CI2 (150 mL) at -78 C under argon was added a solution of DMSO (42.4 mL, 597 mmol) in CH2C12 (75 mL) dropwise with a venting needle (Note: gas was generated, slow addition was necessary). After the addition, the venting needle was removed. The reaction mixture was stirred at -78 C under argon for 30 min. Then, a solution of 28A (20.0 g, 99.0 mmol) in CH2C12 (203 mL) was added. The resulting solution was stirred at -78 C for 30 min and then TEA (166 mL, 1190 mmol) was added dropwise. The reaction mixture was warmed to rt and stirred for 12 h. The reaction mixture was diluted with water (20 mL) and CH2C12 (30 mL). The layers were separated and the aqueous layer was extracted with CH2C12 (3 x 50 mL). The combined organic extracts were washed with water and brine, dried (MgSC^), filtered, and concentrated. The crude product was purified by flash chromatography to provide 28B (15.4 g, 78 mmol, 78 % yield) as a yellow oil. lH NMR (400 MHz, CDC13) delta 10.22 (s, 1H), 7.66 (d, J= 8.28 Hz, 1H), 7.51 (dd, J= 8.28, 1.76 Hz, 1H), 7.45 (s, 1H), 2.65 (s, 3H).
73% To a solution of ID (9.30 g, 46.3 mmol) in CH2CI2 (200 mL) under argon was added oxalyl chloride (10.1 mL, 116 mmol) at -78 C; then DMSO (9.85 mL, 139 mmol) was added dropwise with a venting needle. After the addition was complete, the venting needle was removed and the reaction mixture was stirred at -78 C under argon for 30 min. Then, NEt3 (38.7 mL, 278 mmol) was added dropwise. After stirring at the same temperature for 3 h, the reaction mixture was diluted with water (20 mL) and CH2C12 (50 mL) and the layers were separated. The aqueous layer was further extracted with CH2CI2 (3 x 100 mL) and the combined organic extracts were washed with water and brine, dried over MgS04, filtered, and concentrated. The crude product was purified by silica chromatography to give IE (yellow oil, 6.70 g, 33.7 mmol, 73% yield). 1H NMR (400 MHz, CDC13) delta 10.22 (1 H, s), 7.66 (1 H, d, J=8.28 Hz), 7.51 (1 H, dd, J=8.28, 1.76 Hz), 7.45 (1 H, s), 2.65 (3 H, s).
With pyridinium chlorochromate; In dichloromethane; at 20℃; for 1h; [0453] Experimental Details: A solution of 2.4g (11.9mmol) of compound 2 in20ml of DCM was added a slurry of 5.1g(23.8mmol) of PCC in 60ml of DCM. The reaction solution was stirred for lhour at r.t. diluted with 300ml OfEt2O and filtered. The filtrate was concentrated to give compound 3.
With pyridinium chlorochromate; In dichloromethane; at 20℃; for 1h; Experimental Details: A solution of 2.4 g (11.9 mmol) of compound 2 in 20 ml of DCM was added a slurry of 5.1 g (23.8 mmol) of PCC in 60 ml of DCM. The reaction solution was stirred for 1 hour at r.t. diluted with 300 ml of Et2O and filtered. The filtrate was concentrated to give compound 3.
With manganese(IV) oxide; In dichloromethane; at 20℃; for 72h; Manganese dioxide (360 g, 4.1 mol) was added to a solution of (4-bromo-2-methylphenyl)methanol (91.5 g, 455 mmol) in dichloromethane (500 mL) and the reaction was stirred at room temperature for 72 h. The reaction mixture was filtered through Celite and the filtrate was concentrated in vacuo. The residue was purified via chromatography (5% ethyl acetate/hex), providing the product, 4-bromo-2-methylbenzaldehyde, as a yellow solid. 1H NMR (400 MHz, CDCl3) delta 2.64 (s, 3H), 7.43 (s, 1H), 7.49 (d, J=8.3 Hz, 1H), 7.65 (d, J=8.3 Hz, 1H), 10.20 (s, 1H).
With Dess-Martin periodane; In dichloromethane; at 0 - 30℃; for 1h; To the solution of (4-bromo-2-methylphenyl)methanol (1.8 g, 8.1 mmol) in CH2C12 (20 mL) was added Dess-Martin Periodinane (5,1 g, 12.1 mmol) at 0C. The mixture was stirred at RT for 1 h, then diluted with water, and the solid was removed by filtration. The filtrate was extracted with CH2C12. The combined organic layer was washed with brine, dried over Na2S04 and concentrated in vacuo. Purification by normal phase silica gel column provided 4-bromo-2- methylbenzaldehyde as a yellow oil.

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  • potassium salt of/the/ <4-bromo-2-methyl-phenyl>-acetic acid [ No CAS ]
  • 4,4'-dibromo-2,2'-dimethyl-<i>trans</i>-stilbene [ No CAS ]
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Technical Information

? Alkyl Halide Occurrence ? Barbier Coupling Reaction ? Baylis-Hillman Reaction ? Benzylic Oxidation ? Birch Reduction ? Blanc Chloromethylation ? Bucherer-Bergs Reaction ? Clemmensen Reduction ? Complex Metal Hydride Reductions ? Corey-Chaykovsky Reaction ? Corey-Fuchs Reaction ? 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 ? Julia-Kocienski Olefination ? Kinetics of Alkyl Halides ? Knoevenagel Condensation ? Kumada Cross-Coupling Reaction ? Leuckart-Wallach Reaction ? McMurry Coupling ? Meerwein-Ponndorf-Verley Reduction ? Mukaiyama Aldol Reaction ? Nozaki-Hiyama-Kishi Reaction ? Passerini Reaction ? Paternò-Büchi Reaction ? Petasis Reaction ? 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 ? Reformatsky Reaction ? Schlosser Modification of the Wittig Reaction ? Schmidt Reaction ? Stetter Reaction ? 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
Historical Records

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; ;