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[ CAS No. 82072-23-9 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
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Type HazMat fee for 500 gram (Estimated)
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Chemical Structure| 82072-23-9
Chemical Structure| 82072-23-9
Structure of 82072-23-9 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 82072-23-9 ]

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Product Citations

Product Details of [ 82072-23-9 ]

CAS No. :82072-23-9 MDL No. :MFCD06797497
Formula : C8H7BrO Boiling Point : -
Linear Structure Formula :C6H4(C(O)H)CH2Br InChI Key :OEPGAYXSRGROSQ-UHFFFAOYSA-N
M.W : 199.05 Pubchem ID :7127825
Synonyms :

Calculated chemistry of [ 82072-23-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.12
Num. rotatable bonds : 2
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 44.67
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) : -5.99 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.82
Log Po/w (XLOGP3) : 2.14
Log Po/w (WLOGP) : 2.24
Log Po/w (MLOGP) : 2.25
Log Po/w (SILICOS-IT) : 2.99
Consensus Log Po/w : 2.29

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -2.73
Solubility : 0.367 mg/ml ; 0.00184 mol/l
Class : Soluble
Log S (Ali) : -2.13
Solubility : 1.47 mg/ml ; 0.00741 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.61
Solubility : 0.0492 mg/ml ; 0.000247 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.49

Safety of [ 82072-23-9 ]

Signal Word:Danger Class:8
Precautionary Statements:P260-P264-P270-P280-P301+P312+P330-P301+P330+P331-P303+P361+P353-P304+P340+P310-P305+P351+P338+P310-P362+P364-P405-P501 UN#:3261
Hazard Statements:H302+H312-H314 Packing Group:Ⅲ
GHS Pictogram:

Application In Synthesis of [ 82072-23-9 ]

* 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 [ 82072-23-9 ]

[ 82072-23-9 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 82072-23-9 ]
  • [ 85926-99-4 ]
  • 3-((indoline-4-oxy)methyl)benzaldehyde [ No CAS ]
YieldReaction ConditionsOperation in experiment
75.25% Take one 100mL eggplant-shaped bottle, add 0.54g (4.00mmol) 4-hydroxy indoline, 1.36g (4.16mmol) Cs2CO3 and 30mL absolute ethanol, stir at room temperature for 1h, and 0.79g (4.00mmol) 3a- 1 or 3a-2 and 0.10g (0.60mmol) KI were put into the reaction solution, and the reaction was refluxed at 80C for more than 4h. The progress of the reaction was monitored by thin layer chromatography until the <strong>[85926-99-4]4-hydroxyindoline</strong> point completely disappeared, and vacuum distillation The solvent was removed, and the residue was a brown solid. The residue was dissolved with 30 mL each of water and ethyl acetate. The liquid was separated, and the aqueous phase was extracted twice with ethyl acetate, 15 mL each time. The organic phases were combined, washed with water, and washed with saturated brine. Sodium sulfate was dried over water, the sodium sulfate was filtered off, and the filtrate was distilled off under reduced pressure to remove the solvent. The residue was mixed with 100-200 mesh silica gel and separated by column chromatography (PE:EA=10:1 elution) to give a light yellow oil 4 -((Indoline-4-)oxymethyl)benzaldehyde (4d-1, 0.61g, yield 60.40%) or 3-((Indoline-4-)oxymethyl)benzaldehyde ( 4d-2, 0.76g, yield 75.25%).
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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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