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[ CAS No. 377734-27-5 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 377734-27-5
Chemical Structure| 377734-27-5
Structure of 377734-27-5 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 377734-27-5 ]

Related Doc. of [ 377734-27-5 ]

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Product Citations

Product Details of [ 377734-27-5 ]

CAS No. :377734-27-5 MDL No. :MFCD22381229
Formula : C9H7BrO3 Boiling Point : -
Linear Structure Formula :- InChI Key :GFZITIUEBBDMMN-UHFFFAOYSA-N
M.W : 243.05 Pubchem ID :11436457
Synonyms :

Calculated chemistry of [ 377734-27-5 ]      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 : 50.81
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) : -6.12 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.0
Log Po/w (XLOGP3) : 2.34
Log Po/w (WLOGP) : 2.05
Log Po/w (MLOGP) : 2.0
Log Po/w (SILICOS-IT) : 2.54
Consensus Log Po/w : 2.19

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.96
Solubility : 0.264 mg/ml ; 0.00108 mol/l
Class : Soluble
Log S (Ali) : -2.89
Solubility : 0.313 mg/ml ; 0.00129 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 : 1.7

Safety of [ 377734-27-5 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 377734-27-5 ]

* 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 [ 377734-27-5 ]

[ 377734-27-5 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 307353-32-8 ]
  • [ 377734-27-5 ]
YieldReaction ConditionsOperation in experiment
94.3% With manganese dioxide; In toluene; at 105℃; for 7.0h; In a three-necked flask with a capacity of 3 liters, 253.11g of <strong>[307353-32-8]methyl 5-bromo-3-(hydroxymethyl)benzoate</strong> were placed and mixed with 2000 ml of toluene, and the resultant mixture was agitated to prepare a solution. The resultant solution was mixed with 44g of manganese dioxide, and the resultant reaction mixture liquid was heated to a temperature of 105C and agitated for 7 hours. The resultant reaction mixture liquid was allowed to be cooled to room temperature and filtered to remove a solid fraction therefrom, and the resultant filtrate was concentrated. The target compound, methyl 5-bromo-3-formylbenzoate was obtained in an amount of 236.79g which corresponded to a yield of 94.3%. The results of the 1H-NMR (200 MHz, delta ppm, CDCl3) of the resultant compound were as follows. 3.98 (s, 3H), 8.1 - 8.3 (m, 1H), 8.3 - 8.6 (m, 2H), 10.0 (s, 1H)
With manganese(IV) oxide; In dichloromethane; at 20℃; A mixture of <strong>[307353-32-8]methyl 3-bromo-5-(hydroxymethyl)benzoate</strong> (149 mg, 0.61 mmol) and manganese(IV) oxide (529 mg, 6.08 mmol), and CH2Cl2 (3 mL) was stirred at rt overnight. The mixture was filtered through Celite and the filter cake was washed with CH2Cl2. The filtrate was concentrated to afford the title compound.
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Technical Information

? Acyl Group Substitution ? Alkyl Halide Occurrence ? 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-Chaykovsky Reaction ? Corey-Fuchs Reaction ? Ester Cleavage ? 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 ? Reactions with Organometallic Reagents ? Reformatsky Reaction ? Schlosser Modification of the Wittig Reaction ? Schmidt Reaction ? Specialized Acylation Reagents-Carbodiimides and Related Reagents ? 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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