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[ CAS No. 31558-41-5 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 31558-41-5
Chemical Structure| 31558-41-5
Structure of 31558-41-5 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 31558-41-5 ]

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Product Citations

Product Details of [ 31558-41-5 ]

CAS No. :31558-41-5 MDL No. :MFCD00156964
Formula : C9H9BrO3 Boiling Point : No data available
Linear Structure Formula :- InChI Key :BIFWGDWGCZLCHF-UHFFFAOYSA-N
M.W : 245.07 Pubchem ID :777997
Synonyms :

Calculated chemistry of [ 31558-41-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.22
Num. rotatable bonds : 3
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 52.51
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) : -6.36 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.37
Log Po/w (XLOGP3) : 2.02
Log Po/w (WLOGP) : 2.28
Log Po/w (MLOGP) : 1.54
Log Po/w (SILICOS-IT) : 2.67
Consensus Log Po/w : 2.18

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.78
Solubility : 0.411 mg/ml ; 0.00168 mol/l
Class : Soluble
Log S (Ali) : -2.39
Solubility : 0.99 mg/ml ; 0.00404 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.46
Solubility : 0.085 mg/ml ; 0.000347 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.7

Safety of [ 31558-41-5 ]

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

Application In Synthesis of [ 31558-41-5 ]

* 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 [ 31558-41-5 ]

[ 31558-41-5 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 31558-41-5 ]
  • [ 13321-74-9 ]
YieldReaction ConditionsOperation in experiment
35% With dimethyl sulfide borane; In chlorobenzene; at 0 - 130℃; for 21h;Inert atmosphere; 4-Bromo-2,5-dimethoxybenzaldehyde (0.50 g, 2 mmol) was suspended in chlorobenzene (4 ml) and cooled to 0 C. Borane dimethylsulfide (0.60 ml, 6 mmol) was added with vigorous stirring, when effervescence ceased reaction mixture was heated for 3 h at 80 C and then for a further 18 h at 130 C. The reaction mixture was then quenched with sodium carbonate. The crude product was extracted into CH2Cl2, dried with magnesium sulfate and solvent removed in vacuo. This gave the product as a white solid: 1.03 g (35%); mp 88-90 C; 1H NMR (400 MHz, CDCl3) delta ppm 6.98 (s, 1H, ArH), 6.73 (s, 1H, ArH), 3.82 (s, 3H, OCH3), 3.76 (s, 3H, OCH3), 2.17 (s, 3H, CH3).
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Technical Information

? Acidity of Phenols ? Alkyl Halide Occurrence ? Barbier Coupling Reaction ? Baylis-Hillman Reaction ? Benzylic Oxidation ? Birch Reduction ? Blanc Chloromethylation ? Bucherer-Bergs Reaction ? Chan-Lam Coupling Reaction ? Clemmensen Reduction ? Complex Metal Hydride Reductions ? Corey-Chaykovsky Reaction ? Corey-Fuchs 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 ? 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 ? Nomenclature of Ethers ? Nozaki-Hiyama-Kishi Reaction ? Oxidation of Phenols ? Passerini Reaction ? Paternò-Büchi Reaction ? Pechmann Coumarin Synthesis ? Petasis Reaction ? 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 ? 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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