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[ CAS No. 90-59-5 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 90-59-5
Chemical Structure| 90-59-5
Structure of 90-59-5 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 90-59-5 ]

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Product Citations

Product Details of [ 90-59-5 ]

CAS No. :90-59-5 MDL No. :MFCD00003318
Formula : C7H4Br2O2 Boiling Point : No data available
Linear Structure Formula :- InChI Key :JHZOXYGFQMROFJ-UHFFFAOYSA-N
M.W : 279.91 Pubchem ID :7024
Synonyms :

Calculated chemistry of [ 90-59-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 49.25
TPSA : 37.3 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.91 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.86
Log Po/w (XLOGP3) : 2.96
Log Po/w (WLOGP) : 2.73
Log Po/w (MLOGP) : 2.28
Log Po/w (SILICOS-IT) : 2.86
Consensus Log Po/w : 2.54

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.78
Solubility : 0.0467 mg/ml ; 0.000167 mol/l
Class : Soluble
Log S (Ali) : -3.41
Solubility : 0.11 mg/ml ; 0.000393 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.47
Solubility : 0.0942 mg/ml ; 0.000337 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 1.41

Safety of [ 90-59-5 ]

Signal Word:Danger Class:9
Precautionary Statements:P280-P305+P351+P338+P310 UN#:3077
Hazard Statements:H318-H400 Packing Group:Ⅲ
GHS Pictogram:

Application In Synthesis of [ 90-59-5 ]

* 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 [ 90-59-5 ]

[ 90-59-5 ] Synthesis Path-Downstream   1~4

  • 1
  • [ 90-59-5 ]
  • [ 1836-05-1 ]
  • [ 1774-58-9 ]
  • 2
  • [ 90-59-5 ]
  • [ 6283-81-4 ]
  • [ 100913-95-9 ]
  • 3
  • [ 90-59-5 ]
  • [ 84-67-3 ]
  • [ 151-50-8 ]
  • [ 139555-37-6 ]
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Technical Information

? Acidity of Phenols ? Alkyl Halide Occurrence ? Appel Reaction ? Barbier Coupling Reaction ? Baylis-Hillman Reaction ? Benzylic Oxidation ? Birch Reduction ? Blanc Chloromethylation ? Bucherer-Bergs Reaction ? Buchwald-Hartwig C-N Bond and C-O Bond Formation Reactions ? Chan-Lam Coupling Reaction ? Chugaev Reaction ? Clemmensen Reduction ? Complex Metal Hydride Reductions ? Corey-Chaykovsky Reaction ? Corey-Fuchs Reaction ? Corey-Kim Oxidation ? Dess-Martin Oxidation ? 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 ? Jones Oxidation ? Julia-Kocienski Olefination ? Kinetics of Alkyl Halides ? Knoevenagel Condensation ? Kumada Cross-Coupling Reaction ? Leuckart-Wallach Reaction ? Martin's Sulfurane Dehydrating Reagent ? McMurry Coupling ? Meerwein-Ponndorf-Verley Reduction ? Mitsunobu Reaction ? Moffatt Oxidation ? Mukaiyama Aldol Reaction ? Nozaki-Hiyama-Kishi Reaction ? Oxidation of Alcohols by DMSO ? Oxidation of Phenols ? Passerini Reaction ? Paternò-Büchi Reaction ? Pechmann Coumarin Synthesis ? Petasis Reaction ? Pictet-Spengler Tetrahydroisoquinoline Synthesis ? Preparation of Alcohols ? Preparation of Aldehydes and Ketones ? Preparation of Alkylbenzene ? Preparation of Amines ? Prins Reaction ? Reactions of Alcohols ? 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 ? Reimer-Tiemann Reaction ? Ritter Reaction ? Schlosser Modification of the Wittig Reaction ? Schmidt Reaction ? Sharpless Olefin Synthesis ? Stetter Reaction ? Stille Coupling ? Stobbe Condensation ? Substitution and Elimination Reactions of Alkyl Halides ? Suzuki Coupling ? Swern Oxidation ? Tebbe Olefination ? Ugi Reaction ? Vilsmeier-Haack Reaction ? Wittig Reaction ? Wolff-Kishner Reduction
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