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[ CAS No. 40180-80-1 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 40180-80-1
Chemical Structure| 40180-80-1
Structure of 40180-80-1 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 40180-80-1 ]

Related Doc. of [ 40180-80-1 ]

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Product Citations

Product Details of [ 40180-80-1 ]

CAS No. :40180-80-1 MDL No. :MFCD02683854
Formula : C9H9BrO Boiling Point : -
Linear Structure Formula :- InChI Key :PDJLFESXPVLVMR-UHFFFAOYSA-N
M.W : 213.07 Pubchem ID :3309401
Synonyms :

Calculated chemistry of [ 40180-80-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.22
Num. rotatable bonds : 1
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 49.3
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) : -5.71 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.23
Log Po/w (XLOGP3) : 2.66
Log Po/w (WLOGP) : 2.96
Log Po/w (MLOGP) : 2.82
Log Po/w (SILICOS-IT) : 3.3
Consensus Log Po/w : 2.79

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.17
Solubility : 0.143 mg/ml ; 0.000669 mol/l
Class : Soluble
Log S (Ali) : -2.67
Solubility : 0.456 mg/ml ; 0.00214 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.98
Solubility : 0.0224 mg/ml ; 0.000105 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.42

Safety of [ 40180-80-1 ]

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

Application In Synthesis of [ 40180-80-1 ]

* 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 [ 40180-80-1 ]

[ 40180-80-1 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 40180-80-1 ]
  • [ 7149-75-9 ]
  • [1-(3-bromo-4-methylphenyl)ethyl]-(4-chloro-3-methylphenyl)amine [ No CAS ]
YieldReaction ConditionsOperation in experiment
1.99 g With nido-decaborane; In methanol; at 20℃; for 12h; Step 1 (0642) To a mixture of 1-(3-bromo-4-methylphenyl)ethanone (1.51 g), <strong>[7149-75-9]4-chloro-3-methylphenylamine</strong> (1.0 g) and methanol (14 mL) was added decaborane (259 mg), and the mixture was stirred at room temperature for 12 hours. After the mixture was diluted with ethyl acetate, to the resulting mixture was added aminopropyl silica gel powder (5 g). The resulting mixture was filtered and the filtrate was concentrated under reduced pressure to give [1-(3-bromo-4-methylphenyl)ethyl]-(4-chloro-3-methylphenyl)amine (1.99 g).
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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 ? Passerini Reaction ? Paternò-Büchi Reaction ? Petasis Reaction ? Peterson Olefination ? 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 ? 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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