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[ CAS No. 41996-97-8 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 41996-97-8
Chemical Structure| 41996-97-8
Chemical Structure| 41996-97-8
Structure of 41996-97-8 * Storage: {[proInfo.prStorage]}

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Product Details of [ 41996-97-8 ]

CAS No. :41996-97-8 MDL No. :MFCD22493336
Formula : C12H15Br Boiling Point : -
Linear Structure Formula :- InChI Key :UCDGLMPOKKXSDM-UHFFFAOYSA-N
M.W : 239.15 Pubchem ID :11118135
Synonyms :

Calculated chemistry of [ 41996-97-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.33
Num. rotatable bonds : 5
Num. H-bond acceptors : 0.0
Num. H-bond donors : 0.0
Molar Refractivity : 63.79
TPSA : 0.0 Ų

Pharmacokinetics

GI absorption : Low
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -4.61 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.05
Log Po/w (XLOGP3) : 4.43
Log Po/w (WLOGP) : 3.94
Log Po/w (MLOGP) : 4.45
Log Po/w (SILICOS-IT) : 4.71
Consensus Log Po/w : 4.11

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.13
Solubility : 0.0179 mg/ml ; 0.000075 mol/l
Class : Moderately soluble
Log S (Ali) : -4.15
Solubility : 0.017 mg/ml ; 0.0000711 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -5.32
Solubility : 0.00114 mg/ml ; 0.00000478 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 2.01

Safety of [ 41996-97-8 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P264-P271-P280-P302+P352-P304+P340-P305+P351+P338-P312-P362-P403+P233-P501 UN#:
Hazard Statements:H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 41996-97-8 ]

* 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 [ 41996-97-8 ]

[ 41996-97-8 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 1592-20-7 ]
  • [ 109-64-8 ]
  • [ 41996-97-8 ]
YieldReaction ConditionsOperation in experiment
53% Stage #1: 4-Vinylbenzyl chloride With iodine; magnesium In diethyl ether at 0 - 20℃; for 4.5h; Stage #2: 1,3-dibromo-propane With dilithium tetrachlorocuprate In tetrahydrofuran; diethyl ether at 0 - 20℃; Further stages.;
35% With magnesium In tetrahydrofuran; diethyl ether at 0℃; for 8h; 1 Synthesis of ω-Halogenoalkylstyrene A total of 100 g of chloromethylstyrene was stirred with metallic magnesium in diethyl ether replaced with nitrogen at 0° C. for 3 hours to yield a magnesium complex. After replacing the solvent with nitrogen-replaced tetrahydrofuran, 1,3-dibromopropane and Li2CuCl4 were added dropwise to the magnesium complex at 0° C., and the reaction was continued at 0° C. for further 5 hours. The obtained products were then fractionated by distillation. In the distillation process, 4-(4-bromobutyl)styrene (hereinafter simply referred to as “4-bromobutylstyrene”) was obtained at 120° C. at a pressure of 0.3 Torr, and the yield on the basis of the material chloromethylstyrene was 35% by mass. The 4-bromobutylstyrene was identified according to an NMR technique described in “Journal of Polymer Science, Polymer Chemistry Edition; vol.20, 1982, pp.3015”.
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Technical Information

• 1,4-Addition of an Amine to a Conjugated Enone • 1,4-Addition of an Amine to a Conjugated Enone • 1,4-Additions of Organometallic Reagents • Acid-Catalyzed Equilibration of Alkenes • Acid-Catalyzed Rearrangement of Alkenes • Acid-Catalyzed α -Halogenation of Ketones • Addition of a Hydrogen Halide to an Internal Alkyne • Addition of Hydrogen Halides Forms Geminal Dihaloalkanes • Addition of Radicals to Alkenes • Alcohols from Haloalkanes by Acetate Substitution-Hydrolysis • Alcohols React with PX3 • Aldol Condensation • Alkene Hydration • Alkenes React with Ozone to Produce Carbonyl Compounds • Alkyl Halide Occurrence • Alkylation of an Alkynyl Anion • Alkylation of Enolate Ions • Allylic Deprotonation • Allylic Halides Undergo SN1 Reactions • Allylic Substitution • An Alkane are Prepared from an Haloalkane • Base-Catalyzed Hydration of α,β -Unsaturated Aldehydes and Ketones • Baylis-Hillman Reaction • Benzylic Oxidation • Birch Reduction • Birch Reduction of Benzene • Blanc Chloromethylation • Brown Hydroboration • Carbene Addition to Double Bonds • Catalytic Hydrogenation of Alkenes • Complete Benzylic Oxidations of Alkyl Chains • Complete Benzylic Oxidations of Alkyl Chains • Conjugated Enone Takes Part in 1,4-Additions • Conversion of Amino with Nitro • Convert Haloalkanes into Alcohols by SN2 • Deprotonation of a Carbonyl Compound at the α -Carbon • Deprotonation of Methylbenzene • Dimerization, Oligomerization of Alkenes • Directing Electron-Donating Effects of Alkyl • Dissolving-Metal Reduction of an Alkyne • Electrocyclic Reactions • Electrophilic Addition of Halogen to Alkynes • Electrophilic Addition of HX to Alkenes • Electrophilic Chloromethylation of Polystyrene • Elimination from Dihaloalkanes to Give Haloalkenes • Enamine Formation • Enamines Can Be Used to Prepare Alkylated Aldehydes • Enol-Keto Equilibration • Epoxidation • Epoxidation by Peroxycarboxylic Acids • Ether Synthesis by Oxymercuration-Demercuration • Exclusive 1,4-Addition of a Lithium Organocuprate • Friedel-Crafts Alkylation of Benzene with Acyl Chlorides • Friedel-Crafts Alkylation of Benzene with Carboxylic Anhydrides • Friedel-Crafts Alkylation of Benzene with Haloalkanes • Friedel-Crafts Alkylation Using Alkenes • Friedel-Crafts Alkylations of Benzene Using Alkenes • Friedel-Crafts Alkylations Using Alcohols • Friedel-Crafts Reaction • General Reactivity • Grignard Reaction • Groups that Withdraw Electrons Inductively Are Deactivating and Meta Directing • Halogen and Alcohols Add to Alkenes by Electrophilic Attack • Halogen and Alcohols Add to Alkenes by Electrophilic Attack • Halogenation • Halogenation of Alkenes • Halogenation of Benzene • Halogenation-double Dehydrohalogenation • Heck Reaction • Hiyama Cross-Coupling Reaction • Hydroboration-Oxidation • Hydrogen Bromide Add to Alkenes in Anti-Markovnikov Fashion • Hydrogenation • Hydrogenation by Palladium on Carbon Gives the Saturated Carbonyl Compound • Hydrogenation to Cyclohexane • Hydrogenation with Lindlar Catalyst • Hydrogenation with Lindlar Catalyst • Hydrogenolysis of Benzyl Ether • Hydroxylation • Isomerization of β, γ -Unsaturated Carbonyl Compounds • Kinetics of Alkyl Halides • Kumada Cross-Coupling Reaction • Lithium Organocuprate may Add to the α ,β -Unsaturated Carbonyl Function in 1,4-Fashion • Methylation of Ammonia • Methylation of Ammonia • Michael Addition • Nitration of Benzene • Nucleophilic Aromatic Substitution • Nucleophilic Aromatic Substitution with Amine • Osmium Tetroxide Reacts with Alkenes to Give Vicinal Diols • Oxidation of Alcohols to Carbonyl Compounds • Oxidation of Alkyl-substituted Benzenes Gives Aromatic Ketones • Oxidative Cleavage of Double Bonds • Oxymercuration-Demercuration • Paternò-Büchi Reaction • Pauson-Khand Cyclopentenone Synthesis • Polymerization of Alkenes • Preparation of Alkenes • Preparation of Alkenes by Dehydration of Alcohols • Preparation of Alkenes by Dehydration of Alcohols • Preparation of Alkylbenzene • Prins Reaction • Radical Addition of a Thiol to an Alkene • Radical Addition of HBr to Terminal Alkynes • Radical Addition of HBr to Terminal Alkynes • Radical Allylic Substitution • Reactions of Alkenes • Reactions of Alkyl Halides with Reducing Metals • Reactions of Amines • Reactions of Benzene and Substituted Benzenes • Reactions of Dihalides • Reductive Amination • Reductive Removal of a Diazonium Group • Reverse Sulfonation——Hydrolysis • Sharpless Asymmetric Amino Hydroxylation • Sharpless Asymmetric Dihydroxylation • Specialized Acylation Reagents-Vilsmeier Reagent • Stille Coupling • Substitution and Elimination Reactions of Alkyl Halides • Sulfonation of Benzene • Suzuki Coupling • The Acylium Ion Attack Benzene to Form Phenyl Ketones • The Claisen Rearrangement • The Cycloaddition of Dienes to Alkenes Gives Cyclohexenes • The Heck Reaction • The Nitro Group Conver to the Amino Function • The Wittig Reaction • Vicinal Anti Dihydroxylation of Alkenes • Vilsmeier-Haack Reaction • Wacker Oxidation • Williamson Ether Syntheses • Woodward Cis-Dihydroxylation
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