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[ CAS No. 22532-60-1 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 22532-60-1
Chemical Structure| 22532-60-1
Structure of 22532-60-1 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 22532-60-1 ]

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Product Citations

Product Details of [ 22532-60-1 ]

CAS No. :22532-60-1 MDL No. :MFCD16999767
Formula : C7H5BrO2 Boiling Point : No data available
Linear Structure Formula :- InChI Key :OCBOCCOUCDGNKX-UHFFFAOYSA-N
M.W : 201.02 Pubchem ID :11084866
Synonyms :

Calculated chemistry of [ 22532-60-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
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 : 41.55
TPSA : 37.3 ?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) : -5.89 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.33
Log Po/w (XLOGP3) : 2.3
Log Po/w (WLOGP) : 1.97
Log Po/w (MLOGP) : 1.55
Log Po/w (SILICOS-IT) : 2.18
Consensus Log Po/w : 1.87

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.91
Solubility : 0.245 mg/ml ; 0.00122 mol/l
Class : Soluble
Log S (Ali) : -2.72
Solubility : 0.382 mg/ml ; 0.0019 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.63
Solubility : 0.473 mg/ml ; 0.00236 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.2

Safety of [ 22532-60-1 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P280-P305+P351+P338 UN#:
Hazard Statements:H302+H312+H332-H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 22532-60-1 ]

* 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.

  • Upstream synthesis route of [ 22532-60-1 ]
  • Downstream synthetic route of [ 22532-60-1 ]

[ 22532-60-1 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 22532-60-1 ]
  • [ 28547-28-6 ]
YieldReaction ConditionsOperation in experiment
88% With potassium permanganate; sodium hydroxide In water at 20℃; for 2 h; Cooling with ice 2-Bromo-4-hydroxybenzaldehyde (1.7 g, 8.46 mmol, 1.0 eq.)Dissolved in 2 moles of aqueous sodium hydroxide solution (30 ml),Under ice bath conditions,Potassium permanganate (2.7 g, 616.92 mmol, 2.0 equiv) was added in portions,Warm to room temperature and stir for 2 hours.After filtration, the filtrate was washed once with dichloromethane, and 2 mol per liter of aqueous hydrochloric acid was added to the filtrate to adjust the pH to 1. The mixture was extracted with ethyl acetate, and the organic phase was dried over anhydrous sodium sulfate and evaporated.The product as a white solid was obtained 2-bromo-4-hydroxybenzoic acid (1.6 g, 88percent).
Reference： [1] Patent: CN107383024, 2017, A, . Location in patent: Paragraph 0481
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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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