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[ CAS No. 1643-16-9 ] {[proInfo.proName]}

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Chemical Structure| 1643-16-9
Chemical Structure| 1643-16-9
Structure of 1643-16-9 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 1643-16-9 ]

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Product Details of [ 1643-16-9 ]

CAS No. :1643-16-9 MDL No. :MFCD00014364
Formula : C11H14O3 Boiling Point : -
Linear Structure Formula :- InChI Key :FPVCSFOUVDLTDG-UHFFFAOYSA-N
M.W : 194.23 Pubchem ID :137131
Synonyms :

Calculated chemistry of [ 1643-16-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.36
Num. rotatable bonds : 4
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 54.09
TPSA : 46.53 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.57 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.93
Log Po/w (XLOGP3) : 2.69
Log Po/w (WLOGP) : 2.27
Log Po/w (MLOGP) : 1.96
Log Po/w (SILICOS-IT) : 2.11
Consensus Log Po/w : 2.19

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -2.79
Solubility : 0.314 mg/ml ; 0.00161 mol/l
Class : Soluble
Log S (Ali) : -3.32
Solubility : 0.093 mg/ml ; 0.000479 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.74
Solubility : 0.351 mg/ml ; 0.00181 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.51

Safety of [ 1643-16-9 ]

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

Application In Synthesis of [ 1643-16-9 ]

* 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 [ 1643-16-9 ]

[ 1643-16-9 ] Synthesis Path-Downstream   1~12

  • 1
  • [ 99-89-8 ]
  • [ 79-11-8 ]
  • [ 1643-16-9 ]
  • 2
  • [ 1643-16-9 ]
  • [ 94410-57-8 ]
  • 5-(Dichloro-methanesulfonyl)-2-(4-isopropyl-phenoxymethyl)-1H-benzoimidazole [ No CAS ]
  • 3
  • [ 1643-16-9 ]
  • [ 530-62-1 ]
  • [ 173978-79-5 ]
  • 4
  • [ 1643-16-9 ]
  • [ 124-68-5 ]
  • [ 184879-00-3 ]
  • 5
  • [ 1643-16-9 ]
  • [ 620-20-2 ]
  • 3-(3-Chloro-phenyl)-2-(4-isopropyl-phenoxy)-propionic acid [ No CAS ]
  • 6
  • [ 184878-99-7 ]
  • [ 1643-16-9 ]
YieldReaction ConditionsOperation in experiment
Example 22: N-(3-Fluoro-4-methanesuIfonylaminobenzyl)-2-(4- isopropylphenoxy)acetamideStep 1 : Synthesis of 4-isopropylphenoxyacetic acid; To a solution of 4-isopropylphenol (0.38 g, 2.79 mmol) in acetonitrile (10 mL) were added cesium carbonate (1.37 g, 4.2 mmol) and ethyl bromoacetate (0.34 mL, 3.01 mmol). The resulting mixture was stirred for 1.5 hours at room temperature, concentrated under reduced pressure, and diluted with EtOAc and water. The organic layer was washed with brine and concentrated under reduced pressure. The crude residue was diluted with THF (7 mL) and 1 N LiOH (5 mL), and then stirred for 1 hour at room temperature. The mixture was acidified with 6 N HCI, concentrated under reduced pressure, and diluted with EtOAc and water. The organic layer was washed with brine, dried over anhydrous magnesium sulfate, filtered, and concentrated under reduced pressure. The crude residue was then purified by recrystallization from EtOAc/hexane to afford 0.35 g (64.6%) as a white solid. 1H NMR (300 MHz, CDCI3): delta 7.17 (d, 2 H, J = 8.7 Hz), 6.86 (d, 2 H, J = 8.7 Hz), <n="90"/>4.66 (s, 2 H), 2.87 (sept, 1 H1 J = 7.2 Hz), 1.22 (d, Q H1 J = 7.2 Hz)
YieldReaction ConditionsOperation in experiment
The high activity of these compounds, especially on bindweed, was by no means foreseeable and was all the more surprising insofar as related compounds such as 3,4-dimethylphenoxy acetic acid 4-isopropylphenoxy acetic acid 4-ethylphenoxy acetic acid 2-chloro-4-isopropylphenoxy acetic acid
  • 8
  • [ 1643-16-9 ]
  • 4-CH3C6H4CH2X X=Br or Cl [ No CAS ]
  • 2-(4-Isopropyl-phenoxy)-3-p-tolyl-propionic acid [ No CAS ]
  • 9
  • [ 1643-16-9 ]
  • 4-ClC6H4CH2X X=Br or Cl [ No CAS ]
  • 3-(4-Chloro-phenyl)-2-(4-isopropyl-phenoxy)-propionic acid [ No CAS ]
  • 10
  • [ 1643-16-9 ]
  • 4-BrC6H4CH2X X=Br or Cl [ No CAS ]
  • 3-(4-Bromo-phenyl)-2-(4-isopropyl-phenoxy)-propionic acid [ No CAS ]
  • 11
  • [ 1643-16-9 ]
  • 4-CH3OC6H4CH2X X=Br or Cl [ No CAS ]
  • 2-(4-Isopropyl-phenoxy)-3-(4-methoxy-phenyl)-propionic acid [ No CAS ]
  • 12
  • [ 1643-16-9 ]
  • 2,4-Cl2C6H3CH2X X=Br or Cl [ No CAS ]
  • 3-(2,4-Dichloro-phenyl)-2-(4-isopropyl-phenoxy)-propionic acid [ No CAS ]
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