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[ CAS No. 34699-28-0 ] {[proInfo.proName]}

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Chemical Structure| 34699-28-0
Chemical Structure| 34699-28-0
Structure of 34699-28-0 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 34699-28-0 ]

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Product Details of [ 34699-28-0 ]

CAS No. :34699-28-0 MDL No. :MFCD20257904
Formula : C26H19Br Boiling Point : No data available
Linear Structure Formula :CC(C6H5)3(C6H4Br) InChI Key :MYJLJYSALGARCM-UHFFFAOYSA-N
M.W : 411.33 Pubchem ID :24882208
Synonyms :

Calculated chemistry of [ 34699-28-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 27
Num. arom. heavy atoms : 24
Fraction Csp3 : 0.0
Num. rotatable bonds : 4
Num. H-bond acceptors : 0.0
Num. H-bond donors : 0.0
Molar Refractivity : 118.49
TPSA : 0.0 Ų

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -2.67 cm/s

Lipophilicity

Log Po/w (iLOGP) : 4.22
Log Po/w (XLOGP3) : 8.65
Log Po/w (WLOGP) : 7.46
Log Po/w (MLOGP) : 7.19
Log Po/w (SILICOS-IT) : 7.34
Consensus Log Po/w : 6.97

Druglikeness

Lipinski : 1.0
Ghose : None
Veber : 0.0
Egan : 1.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -8.23
Solubility : 0.0000024 mg/ml ; 0.0000000058 mol/l
Class : Poorly soluble
Log S (Ali) : -8.53
Solubility : 0.00000122 mg/ml ; 0.000000003 mol/l
Class : Poorly soluble
Log S (SILICOS-IT) : -10.8
Solubility : 0.0000000065 mg/ml ; 0.0 mol/l
Class : Insoluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 2.8

Safety of [ 34699-28-0 ]

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

Application In Synthesis of [ 34699-28-0 ]

* 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 [ 34699-28-0 ]

[ 34699-28-0 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 69655-76-1 ]
  • [ 34699-28-0 ]
  • TPE8-OV [ No CAS ]
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Technical Information

• Alkyl Halide Occurrence • Baeyer-Villiger Oxidation • Barbier Coupling Reaction • Baylis-Hillman Reaction • Benzylic Oxidation • Birch Reduction • Blanc Chloromethylation • Bucherer-Bergs Reaction • Clemmensen Reduction • Corey-Bakshi-Shibata (CBS) Reduction • Corey-Chaykovsky Reaction • Fischer Indole Synthesis • Friedel-Crafts Reaction • General Reactivity • Grignard Reaction • Henry Nitroaldol Reaction • Hiyama Cross-Coupling Reaction • Horner-Wadsworth-Emmons Reaction • Hydride Reductions • Hydrogenolysis of Benzyl Ether • Kinetics of Alkyl Halides • Kumada Cross-Coupling Reaction • Lawesson's Reagent • Leuckart-Wallach Reaction • McMurry Coupling • Meerwein-Ponndorf-Verley Reduction • Nomenclature of Ethers • Passerini Reaction • Paternò-Büchi Reaction • Petasis Reaction • Peterson Olefination • 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 • Robinson Annulation • Schlosser Modification of the Wittig Reaction • Schmidt Reaction • Specialized Acylation Reagents-Ketenes • 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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