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[ CAS No. 29866-54-4 ] {[proInfo.proName]}

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Chemical Structure| 29866-54-4
Chemical Structure| 29866-54-4
Structure of 29866-54-4 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 29866-54-4 ]

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Product Citations

Product Details of [ 29866-54-4 ]

CAS No. :29866-54-4 MDL No. :MFCD08059233
Formula : C8H7ClO2 Boiling Point : -
Linear Structure Formula :- InChI Key :UHXUZNJCLHADGD-UHFFFAOYSA-N
M.W : 170.59 Pubchem ID :10964971
Synonyms :

Calculated chemistry of [ 29866-54-4 ]      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 : 43.33
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) : -5.87 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.71
Log Po/w (XLOGP3) : 2.07
Log Po/w (WLOGP) : 2.16
Log Po/w (MLOGP) : 1.71
Log Po/w (SILICOS-IT) : 2.61
Consensus Log Po/w : 2.05

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.47
Solubility : 0.574 mg/ml ; 0.00336 mol/l
Class : Soluble
Log S (Ali) : -2.25
Solubility : 0.956 mg/ml ; 0.0056 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.08
Solubility : 0.141 mg/ml ; 0.000824 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.32

Safety of [ 29866-54-4 ]

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

Application In Synthesis of [ 29866-54-4 ]

* 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 [ 29866-54-4 ]

[ 29866-54-4 ] Synthesis Path-Downstream   1~4

  • 1
  • [ 18362-30-6 ]
  • [ 77-78-1 ]
  • [ 29866-54-4 ]
  • 2
  • 2-(2-methoxy-phenyl)-1-methyl-imidazolidine [ No CAS ]
  • [ 29866-54-4 ]
  • [ 126712-07-0 ]
  • 3
  • [ 29866-54-4 ]
  • [ 18362-30-6 ]
YieldReaction ConditionsOperation in experiment
80% With boron tribromide; In dichloromethane; at -30 - 0℃; for 3h; Step 5:A solution of methyl ether 15e (720 mg, 4.2 mmol) in anhydrous CH2CI2 (20 mL) is added slowly to a precooled (-30 °C) solution of BBr3 (1 M, 8.4 mL, 8.4 mmol). The solution is warmed to 00C and is stirred for 3 h. The reaction is quenched carefully with methanol (1 mL) and washed with saturated NaHCO3 and then brine (25 mL each). The organic layer is dried over MgSO4, filtered and concentrated and the product is purified by CombiFlash.(R). Companion to give phenol 15f (530 mg, 80percent yield).
80% A solution of methyl ether 15e (720 mg, 4.2 mmol) in anhydrous CH2CI2 (20 mL) is added slowly to a precooled (-300C) solution of BBr3 (1 M, 8.4 mL, 8.4 mmol). The solution is warmed to O0C and is stirred for about 3 h. The reaction is quenched carefully with methanol (1 mL) and washed with saturated NaHCO3 and then brine (25 mL each). The organic layer is dried over MgSO4, filtered and concentrated and the product is purified by CombiFlash.(R). Companion to give phenol 15f (530 mg, 80percent yield).
80% A solution of methyl ether 15e (720 mg, 4 2 mmol) in anhydrous CH2Cl2 (20 mL) is added slowly to a precooled (-300C) solution of BBr3 (1 M, 8 4 mL, 8 4 mmol) The solution is warmed to 0°C and is stirred for 3 h The reaction is quenched carefully with methanol (1 mL) and washed with saturated NaHCO3 and then brine (25 mL each) The organic layer is dried over MgSO4, filtered and concentrated and the product is purified by CombiFlash.(R). Companion to give phenol 15f (530 mg, 80percent yield)
80% A solution of methyl ether 15e (720 mg, 4.2 mmol) in anhydrous CH2CI2 (20 mL) is added slowly to a precooled (-300C) solution of BBr3 (1 M, 8.4 mL, 8.4 mmol). The solution is warmed to 0°C and is stirred for 3 h. The reaction is quenched carefully with methanol (1 mL) and washed with saturated NaHCO3 and then brine (25 mL <n="88"/>each). The organic layer is dried over MgSO4, filtered and concentrated and the product is purified by CombiFlash.(R). Companion to give phenol 15f (530 mg, 80percent yield).

  • 4
  • [ 18362-30-6 ]
  • [ 74-88-4 ]
  • [ 29866-54-4 ]
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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 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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