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[ CAS No. 43192-31-0 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 43192-31-0
Chemical Structure| 43192-31-0
Structure of 43192-31-0 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 43192-31-0 ]

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Product Citations

Product Details of [ 43192-31-0 ]

CAS No. :43192-31-0 MDL No. :MFCD09788636
Formula : C8H7BrO2 Boiling Point : -
Linear Structure Formula :- InChI Key :ODISAUHBLBVQKC-UHFFFAOYSA-N
M.W : 215.04 Pubchem ID :11127641
Synonyms :

Calculated chemistry of [ 43192-31-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.12
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 46.02
TPSA : 26.3 ?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) : -5.74 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.02
Log Po/w (XLOGP3) : 2.63
Log Po/w (WLOGP) : 2.27
Log Po/w (MLOGP) : 1.86
Log Po/w (SILICOS-IT) : 2.65
Consensus Log Po/w : 2.29

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.1
Solubility : 0.17 mg/ml ; 0.000791 mol/l
Class : Soluble
Log S (Ali) : -2.83
Solubility : 0.316 mg/ml ; 0.00147 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.33
Solubility : 0.0999 mg/ml ; 0.000465 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.34

Safety of [ 43192-31-0 ]

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

Application In Synthesis of [ 43192-31-0 ]

* 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 [ 43192-31-0 ]

[ 43192-31-0 ] Synthesis Path-Downstream   1~4

  • 1
  • [ 626-35-7 ]
  • [ 43192-31-0 ]
  • [ 57543-36-9 ]
  • (4α,5β)-ethyl 4,6-dibromo-8-oxo-1-oxa-2-azaspiro<4,5>deca-2,6,9-triene-3-carboxylate [ No CAS ]
  • (4α,5β)-ethyl 4,6,9-tribromo-8-oxo-1-oxa-2-azaspiro<4,5>deca-2,6,9-triene-3-carboxylate [ No CAS ]
  • 2
  • [ 123-11-5 ]
  • [ 54439-75-7 ]
  • [ 43192-31-0 ]
  • 3
  • [ 43192-31-0 ]
  • [ 22532-60-1 ]
YieldReaction ConditionsOperation in experiment
44% With boron tribromide; In dichloromethane; at -78 - 20℃;Inert atmosphere; With an inert atmosphere of nitrogen to a mixture of A-11 (16 g, 74.40 mmol) in dichloromethane (150 mL) was added BBr3 (22 mL, 4M in DCM) at ?78° C. The reaction was stirred at room temperature for overnight. NaHCO3/H2O was added and the mixture was extracted with DCM thrice. The combined extracts were washed with brine and dried over Na2SO4. Concentration and chromatograph on silica gel (1:5 acetate/petroleum ether) gave 6.6 g (44percent) of B-12 as yellow oil.
  • 4
  • [ 43192-31-0 ]
  • [ 1196473-37-6 ]
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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
Historical Records

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