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[ CAS No. 400822-47-1 ] {[proInfo.proName]}

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Chemical Structure| 400822-47-1
Chemical Structure| 400822-47-1
Structure of 400822-47-1 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 400822-47-1 ]

Related Doc. of [ 400822-47-1 ]

Alternatived Products of [ 400822-47-1 ]
Product Citations

Product Details of [ 400822-47-1 ]

CAS No. :400822-47-1 MDL No. :MFCD08063822
Formula : C9H9BrO Boiling Point : -
Linear Structure Formula :- InChI Key :USONNBCBJMNJIU-UHFFFAOYSA-N
M.W : 213.07 Pubchem ID :22259686
Synonyms :

Calculated chemistry of [ 400822-47-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.22
Num. rotatable bonds : 1
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 49.46
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) : -5.61 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.11
Log Po/w (XLOGP3) : 2.8
Log Po/w (WLOGP) : 2.88
Log Po/w (MLOGP) : 2.82
Log Po/w (SILICOS-IT) : 3.58
Consensus Log Po/w : 2.84

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.26
Solubility : 0.116 mg/ml ; 0.000546 mol/l
Class : Soluble
Log S (Ali) : -2.82
Solubility : 0.326 mg/ml ; 0.00153 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.98
Solubility : 0.0224 mg/ml ; 0.000105 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.18

Safety of [ 400822-47-1 ]

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 [ 400822-47-1 ]

* 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 [ 400822-47-1 ]

[ 400822-47-1 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 100189-84-2 ]
  • [ 68-12-2 ]
  • [ 400822-47-1 ]
YieldReaction ConditionsOperation in experiment
47% Step 1: A solution of <strong>[100189-84-2]2,5-dibromoxylene</strong> (2.0 g, 7.6 mmol) in DCM (20 ml) was treated with n-BuLi (2.5 M solution in hexane, 3 ml, 1.0 equiv.) at -78C. After stirring for 1h, DMF (1.8 ml, 23 mmol, 3 eq.) was added and the solution was allowed to warm to room temperature. It was acidified to pH 2 with 5% hydrochloric acid and extracted with diethyl ether (3x50 ml). The combined organic phase was dried and evaporated and the residue was purified by column chromatography using PE:EA = 10:1 as eluent to give 4-bromo-3,5-dimethylbenzaldehyde (0.76 g, yield: 47%).
A solution of <strong>[100189-84-2]2,5-dibromoxylene</strong> (8.0 g, 30.3 mmol) in diethyl ether (120 mL) is cooled to -78 C. and then treated with n-buthyllithium (20 mL, 1.6 M in hexane). After stirring for 40 min, DMF (6 mL) is slowly added. The mixture is warmed to rt and stirred for 1 h. The mixture is cooled again to -78 C. before another portion of n-butyllithium (5 mL) is added. The reaction mixture is allowed to warm to rt and stirred for another hour. The reaction is quenched by adding 5% aq. HCl. The mixture is extracted with EA, and the extract is concentrated in vacuo. The crude product is purified by CC on silica gel eluting with heptane:EA 5:1 to give 4-bromo-3,5-dimethyl-benzaldehyde (8.2 g) as a white soft solid.
A solution of <strong>[100189-84-2]2,5-dibromoxylene</strong> (8.0 g, 30.3 mmol) in diethyl ether (120 ml_) is cooled to -78C and then treated with n-buthyllithium (20 ml_, 1.6 M in hexane). After stirring for 40 min, DMF (6 ml_) is slowly added. The mixture is warmed to rt and stirred for 1 h. The mixture is cooled again to -78C before another portion of n- butyllithium (5 ml_) is added. The reaction mixture is allowed to warm to rt and stirred for another hour. The reaction is quenched by adding 5% aq. HCI. The mixture is extracted with EA, and the extract is concentrated in vacuo. The crude product is purified by CC on silica gel eluting with heptane:EA 5:1 to give 4-bromo- 3,5-dimethyl-benzaldehyde (8.2 g) as a white soft solid.
  • 2
  • [ 100189-84-2 ]
  • [ 400822-47-1 ]
YieldReaction ConditionsOperation in experiment
With hydrogenchloride; n-butyllithium; In diethyl ether; hexane; N,N-dimethyl-formamide; a) A solution of <strong>[100189-84-2]2,5-dibromoxylene</strong> (8.0 g, 30.3 mmol) in diethyl ether (120 mL) is cooled to -78C and then treated with n-buthyllithium (20 mL, 1.6 M in hexane). After stirring for 40 min, DMF (6 mL) is slowly added. The mixture is warmed to rt and stirred for 1 h. The mixture is cooled again to -78C before another portion of n-butyllithium (5 mL) is added. The reaction mixture is allowed to warm to rt and stirred for another hour. The reaction is quenched by adding 5% aq. HCl. The mixture is extracted with EA, and the extract is concentrated in vacuo. The crude product is purified by CC on silica gel eluting with heptane:EA 5:1 to give 4-bromo-3,5-dimethyl-benzaldehyde (8.2 g) as a white soft solid.
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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
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