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[ CAS No. 126712-07-0 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 126712-07-0
Chemical Structure| 126712-07-0
Structure of 126712-07-0 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 126712-07-0 ]

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Product Citations

Product Details of [ 126712-07-0 ]

CAS No. :126712-07-0 MDL No. :MFCD08059232
Formula : C8H7BrO2 Boiling Point : No data available
Linear Structure Formula :- InChI Key :RQLOLSOZFHENIV-UHFFFAOYSA-N
M.W : 215.04 Pubchem ID :554845
Synonyms :

Calculated chemistry of [ 126712-07-0 ]      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) : -6.16 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.78
Log Po/w (XLOGP3) : 2.05
Log Po/w (WLOGP) : 2.27
Log Po/w (MLOGP) : 1.86
Log Po/w (SILICOS-IT) : 2.65
Consensus Log Po/w : 2.12

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.74
Solubility : 0.395 mg/ml ; 0.00183 mol/l
Class : Soluble
Log S (Ali) : -2.23
Solubility : 1.26 mg/ml ; 0.00588 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 : 1.4

Safety of [ 126712-07-0 ]

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

Application In Synthesis of [ 126712-07-0 ]

* 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 [ 126712-07-0 ]

[ 126712-07-0 ] Synthesis Path-Downstream   1~10

  • 1
  • 2-(2-methoxy-phenyl)-1-methyl-imidazolidine [ No CAS ]
  • [ 29866-54-4 ]
  • [ 126712-07-0 ]
  • 2
  • [ 126712-07-0 ]
  • [ 263903-19-1 ]
  • 3
  • [ 126712-07-0 ]
  • 3-bromo-2-(1-hydroxy-3-methyl-but-2-enyl)-phenol [ No CAS ]
  • 4
  • [ 126712-07-0 ]
  • 5-bromo-2,2-dimethyl-4-(2-methyl-propenyl)-2<i>H</i>-chromene [ No CAS ]
  • 5
  • [ 126712-07-0 ]
  • 3-bromo-2-[3-methyl-1-(2-methyl-propenyl)-but-2-enyl]-phenol [ No CAS ]
  • 8
  • [ 126712-07-0 ]
  • [ 622829-59-8 ]
  • 9
  • [ 126712-07-0 ]
  • [ 579488-92-9 ]
  • 10
  • [ 126712-07-0 ]
  • [ 206002-16-6 ]
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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 ? Nomenclature of Ethers ? 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 ? 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 ? 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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