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[ CAS No. 14062-29-4 ] {[proInfo.proName]}

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Chemical Structure| 14062-29-4
Chemical Structure| 14062-29-4
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Product Details of [ 14062-29-4 ]

CAS No. :14062-29-4 MDL No. :MFCD07787498
Formula : C10H11ClO2 Boiling Point : -
Linear Structure Formula :CH3CH2OCOCH2C6H4Cl InChI Key :-
M.W : 198.65 Pubchem ID :-
Synonyms :

Calculated chemistry of [ 14062-29-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.3
Num. rotatable bonds : 4
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 52.12
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) : -5.54 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.61
Log Po/w (XLOGP3) : 2.78
Log Po/w (WLOGP) : 2.45
Log Po/w (MLOGP) : 2.84
Log Po/w (SILICOS-IT) : 3.03
Consensus Log Po/w : 2.74

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.9
Solubility : 0.25 mg/ml ; 0.00126 mol/l
Class : Soluble
Log S (Ali) : -2.99
Solubility : 0.204 mg/ml ; 0.00103 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.9
Solubility : 0.0248 mg/ml ; 0.000125 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.64

Safety of [ 14062-29-4 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 14062-29-4 ]

* 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 [ 14062-29-4 ]

[ 14062-29-4 ] Synthesis Path-Downstream   1~17

  • 1
  • [ 64-17-5 ]
  • [ 1529-41-5 ]
  • [ 14062-29-4 ]
  • 2
  • [ 14062-29-4 ]
  • [ 141-43-5 ]
  • (3-chloro-phenyl)-acetic acid-(2-hydroxy-ethylamide) [ No CAS ]
  • 3
  • [ 4360-47-8 ]
  • [ 14062-29-4 ]
  • [ 134823-34-0 ]
  • [ 134823-34-0 ]
  • 4
  • [ 103-36-6 ]
  • [ 58357-84-9 ]
  • [ 621-79-4 ]
  • [ 14062-29-4 ]
  • [ 77418-76-9 ]
  • 5
  • [ 64-17-5 ]
  • [ 7023-78-1 ]
  • [ 14062-29-4 ]
  • 6
  • [ 6048-06-2 ]
  • [ 58357-84-9 ]
  • [ 14062-29-4 ]
  • [ 18166-64-8 ]
  • [ 77418-81-6 ]
  • 8
  • [ 20511-20-0 ]
  • [ 58357-84-9 ]
  • [ 14062-29-4 ]
  • [ 18254-00-7 ]
  • [ 77418-86-1 ]
  • 9
  • [ 14062-29-4 ]
  • [ 67-64-1 ]
  • [ 82129-59-7 ]
YieldReaction ConditionsOperation in experiment
77% With copper(II) bis(trifluoromethanesulfonate); triethylamine; In N,N-dimethyl acetamide; at 20℃;Sealed tube; General procedure: General Procedure A: Cu(OTf)2 (54.3 mg, 0.150 mmol, 0.30 equiv.) and arylboronic ester (1.00 mmol, 1.20 to 2.00 equiv.) were added sequentially to a 1 dram vial charged with a stirbar. The carboxylic acid (0.500 mmol, 1.00 equiv.) was added as a solution in anhydrous DMA (0.6 mL). Additional DMA (2×0.3 mL) was used to quantitatively transfer the solution to the reaction mixture. The solution was stirred until a homogeneous pale blue solution was formed (approximately 2 minutes, partially heterogeneous mixtures obtained when using increased Cu loadings), followed by the addition of triethylamine (0.42 mL, 3.0 mmol, 6.0 equiv.). The vial was sealed with a PTFE-lined cap, exposed to air via a needle, and gently stirred at room temperature. Upon completion of the reaction (24 to 72 h), the reaction mixture was diluted with EtOAc (40 mL), and washed sequentially with NH4Cl (15 mL), 0.5 M NaOH (2×20 mL), and brine (15 mL). The organic layer was dried with Na2SO4, concentrated in vacuo, and purified by silica gel chromatography. No difference was observed if reactions were prepared in an atmosphere-controlled glovebox, then exposed to ambient air.
  • 12
  • [ 1878-65-5 ]
  • [ 14062-29-4 ]
YieldReaction ConditionsOperation in experiment
86.8% sulfuric acid; In ethanol; EXAMPLE 6 2-(3-Chloro-phenyl)-3-cyclopentyl-N-thiazol-2-yl-propionamide (3-Chloro-phenyl)-acetic acid (6.03 g, 0.03 mol) was dissolved in ethanol (37.7 mL) and treated with a catalytic amount of sulfuric acid. The reaction mixture was refluxed for 12 h. The reaction was concentrated in vacuo. Flash chromatography (Merck Silica gel 60, 230-400 mesh, 50/50 hexanes/ethyl acetate) afforded (3-chloro-phenyl)-acetic acid ethyl ester (6.10 g, 86.8%) as a clear oil: EI-HRMS m/e calcd for C10H11ClO2 (M+) 198.0448, found 198.0442.
86.8% sulfuric acid; In ethanol; EXAMPLE 6 2-(3-Chloro-phenyl)-3-cyclopentyl-N-thiazol-2-yl-propionamide (3-Chloro-phenyl)-acetic acid (6.03 g, 0.03 mol) was dissolved in ethanol (37.7 mL) and treated with a catalytic amount of sulfuric acid. The reaction mixture was heated under reflux for 12 h. The reaction was concentrated in. vacuo. Flash chromatography (Merck Silica gel 60, 230-400 mesh, 50/50 hexanes/ethyl acetate) afforded (3-chloro-phenyl)-acetic acid ethyl ester (6.10 g, 86.8%) as a clear oil: EI-HRMS m/e calcd for C10H11ClO2 (M+) 198.0448, found 198.0442.
  • 13
  • [ 63503-60-6 ]
  • [ 105-36-2 ]
  • [ 14062-29-4 ]
  • 15
  • [ 14062-29-4 ]
  • [ 109-94-4 ]
  • [ 200215-46-9 ]
YieldReaction ConditionsOperation in experiment
With sodium; In diethyl ether; at 0 - 20℃; General procedure: To a solution of ester 8 (20 mmol) in anhydrous ethyl ether was added ethyl formate (3.2 mL,40 mmol) at 0oC. Then sodium (0.92 g, 40 mmol) was added slowly. The reaction mixture wasstirred at room temperature. After completion of the reaction, the mixture was poured into icewater and extracted with Et2O (3×30 mL). The aqueous phase was acidified with a solution of 2NHCl to PH 3. Followed an extraction with Et2O (3×30 mL) and the organic layers were combined,dried over Na2SO4, filtered and concentrated in vacuum, leading to aldehyde 9 as a yellow oil which was used in the next step without further purification. Then 9 was dissolved in anhydrousdichloromethane and p-methoxyaniline (2.95 g, 24 mmol) was added, the reaction mixture wasstirred overnight at room temperature, the solvent was evaporated and the residue was subjected tochromatography to afford -enamino ester 1.
  • 16
  • [ 894421-72-8 ]
  • [ 14062-29-4 ]
  • 3-(1-benzyl-5-<i>p</i>-tolyl-1<i>H</i>-pyrazol-3-yl)-2-(3-chloro-phenyl)-propionic acid ethyl ester [ No CAS ]
  • 17
  • [ 894421-51-3 ]
  • [ 14062-29-4 ]
  • 2-(3-chloro-phenyl)-3-(1,5-di-<i>p</i>-tolyl-1<i>H</i>-pyrazol-3-yl)-propionic acid ethyl ester [ No CAS ]
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