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[ CAS No. 1114808-89-7 ] {[proInfo.proName]}

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Chemical Structure| 1114808-89-7
Chemical Structure| 1114808-89-7
Structure of 1114808-89-7 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 1114808-89-7 ]

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Product Citations

Product Details of [ 1114808-89-7 ]

CAS No. :1114808-89-7 MDL No. :MFCD09835094
Formula : C9H9BrO Boiling Point : No data available
Linear Structure Formula :- InChI Key :SQLKXUKAJYHRNP-UHFFFAOYSA-N
M.W : 213.07 Pubchem ID :53256793
Synonyms :

Calculated chemistry of [ 1114808-89-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.22
Num. rotatable bonds : 2
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) : -5.56 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.19
Log Po/w (XLOGP3) : 2.87
Log Po/w (WLOGP) : 2.82
Log Po/w (MLOGP) : 2.82
Log Po/w (SILICOS-IT) : 3.45
Consensus Log Po/w : 2.83

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.24
Solubility : 0.122 mg/ml ; 0.000574 mol/l
Class : Soluble
Log S (Ali) : -2.89
Solubility : 0.276 mg/ml ; 0.00129 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.0
Solubility : 0.0215 mg/ml ; 0.000101 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.4

Safety of [ 1114808-89-7 ]

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 [ 1114808-89-7 ]

* 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 [ 1114808-89-7 ]

[ 1114808-89-7 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 175278-30-5 ]
  • [ 68-12-2 ]
  • [ 1114808-89-7 ]
YieldReaction ConditionsOperation in experiment
86% With isopropylmagnesium chloride; In tetrahydrofuran; at -15 - 25℃; for 3h;Inert atmosphere; full text is not avalable from article
Example R: Preparation of 4-bromo-2-ethylbenzaldehydeTo a solution of <strong>[175278-30-5]4-bromo-2-ethyl-1-iodobenzene</strong> (75 g, 0.24 mol) in tetrahydrofuran (375 ml) at - 75 0C is added n-butyl lithium (1.6 M in hexanes, 196 ml, 0.31 mol) dropwise, maintaining the temperature of the reaction mixture below -70 °C. When the addition is complete the mixture is stirred at -75 0C for an additional 30 minutes and then lambda/,lambda/-dimethylformamide (70.7 g, 0.97 mol) is added dropwise. After the addition is complete the reaction is stirred at -75 °C for 2 hours, then allowed to warm to room temperature for 2 hours. The mixture is cooled in an ice bath and acidified with 0.5 N aqueous hydrochloric acid. The mixture is extracted with ethyl acetate (3 x 500 ml) and the organic fractions are combined, washed with brine, and dried over anhydrous sodium sulphate. The mixture is filtered and the filtrate is evaporated under reduced pressure. The residue is purified by column chromatography on silica gel to give 4-bromo-2- ethylbenzaldehyde (48 g) as an oil.
  • 2
  • [ 4394-85-8 ]
  • [ 175278-30-5 ]
  • [ 1114808-89-7 ]
YieldReaction ConditionsOperation in experiment
62% Method 1 : To a solution of <strong>[175278-30-5]4-bromo-2-ethyliodobenzene</strong> (1 .61 mmol, 0.5 g) dissolved in anhydride THF (6 mL) at -785C was added 2.5 M n-butyllithium solution in hexane (1 .9 mmol, 0.77 mL) dropwise. The mixture was stirred 30 min at -78 5C before /V-formylmorpholine (3.69 mmol, 0.37 mL) was added and the reaction stirred at this temperature for 1 h. The reaction was quenched with aqueous 1 N HCI and extracted with EtAcO. The combined organic extracts were washed with brine, dried over anhydrous sodium sulfate, filtered and concentrated. Purification of the crude material by flash chromatography on silica gel using an elution of 3percent ethylacetate in hexanes afforded the title compound (21 1 mg, 62percent). 1 H (400 MHz, CDCI3) delta 10.24 (1 H, s), 7.69 (1 H, d, J = 8.4 Hz), 7.51 (1 H, dd, J = 8.4 & 2 Hz), 7.48 (1 H, d, J = 2 Hz), 3.05 (2H, q, J = 7.6 Hz), 1 .28 (3H, t, J = 7.6 Hz). LC-MS: tR = 3.67 [M+H]+= 213/215 (method 3)
62% full text is not avalable from article
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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 ? 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 ? 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 ? 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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