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[ CAS No. 1194374-71-4 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 1194374-71-4
Chemical Structure| 1194374-71-4
Chemical Structure| 1194374-71-4
Structure of 1194374-71-4 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1194374-71-4 ]

CAS No. :1194374-71-4 MDL No. :MFCD11226921
Formula : C9H7FO3 Boiling Point : -
Linear Structure Formula :- InChI Key :OZWXXLYOYCZGTE-UHFFFAOYSA-N
M.W : 182.15 Pubchem ID :55275343
Synonyms :

Calculated chemistry of [ 1194374-71-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.11
Num. rotatable bonds : 3
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 43.07
TPSA : 43.37 Ų

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) : -5.74 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.81
Log Po/w (XLOGP3) : 2.36
Log Po/w (WLOGP) : 1.84
Log Po/w (MLOGP) : 1.71
Log Po/w (SILICOS-IT) : 2.29
Consensus Log Po/w : 2.0

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.6
Solubility : 0.458 mg/ml ; 0.00251 mol/l
Class : Soluble
Log S (Ali) : -2.91
Solubility : 0.224 mg/ml ; 0.00123 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.7
Solubility : 0.363 mg/ml ; 0.00199 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.63

Safety of [ 1194374-71-4 ]

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 [ 1194374-71-4 ]

* 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 [ 1194374-71-4 ]

[ 1194374-71-4 ] Synthesis Path-Downstream   1~10

  • 1
  • [ 920481-01-2 ]
  • [ 77-78-1 ]
  • [ 1194374-71-4 ]
YieldReaction ConditionsOperation in experiment
With potassium carbonate; In acetone; at 0 - 30℃; for 4h; General procedure: To a dried flask containing a magnetic stir bar under an atmosphere of dry argon was added the 2-formylbenzoic acid (1.0 equiv), K2CO3 (2.0 equiv) and acetone (0.2 M). The solution was cooled to 0 C followed by drop-wise addition of Me2SO4 (1.3 equiv). The reaction mixture was allowed to warm to 30 C for 4 h, and quenched by adding EtOAc and water. The organic phase was extracted with EtOAc, washed with brine, dried over sodium sulfate, and concentrated in vacuo. The crude product was purified by flash column chromatography (PE/EA: 25/1 to 5/1) to afford the desired product.
  • 2
  • [ 1194374-71-4 ]
  • [ 67-64-1 ]
  • C12H13FO4 [ No CAS ]
  • 3
  • [ 1194374-71-4 ]
  • [ 104-94-9 ]
  • [ 67-64-1 ]
  • 2-(4-methoxyphenyl)-6-flouro-3-(2-oxopropyl)isoindolin-1-one [ No CAS ]
  • 4
  • [ 1194374-71-4 ]
  • N<SUP>1</SUP>-(2,6-diisopropylbenzyl)ethane-1,2-diamine [ No CAS ]
  • 1-(2,6-diisopropylbenzyl)-7-fluoro-2,3-dihydro-1H-imidazo[2,1-a]isoindol-5(9bH)-one [ No CAS ]
  • 5
  • [ 23932-84-5 ]
  • [ 1194374-71-4 ]
  • 6
  • [ 534-22-5 ]
  • [ 4248-19-5 ]
  • [ 1194374-71-4 ]
  • methyl 2-[(tert-butoxycarbonyl)amino](5-methylfuran-2-yl)methyl}-5-fluorobenzoate [ No CAS ]
  • 7
  • [ 1194374-71-4 ]
  • (3R)-2-((S)-tert-butylsulfinyl)-6-fluoro-3-(3-(trimethylsilyl)prop-2-yn-1-yl)isoindolin-1-one [ No CAS ]
  • (3S)-2-((S)-tert-butylsulfinyl)-6-fluoro-3-(3-(trimethylsilyl)prop-2-yn-1-yl)isoindolin-1-one [ No CAS ]
  • 8
  • [ 1194374-71-4 ]
  • [ 343338-28-3 ]
  • methyl (S,E)-2-(((tert-butylsulfinyl)imino)methyl)-5-fluorobenzoate [ No CAS ]
YieldReaction ConditionsOperation in experiment
With potassium hydrogensulfate; In toluene;Inert atmosphere; General procedure: To a dried flask containing a magnetic stir bar under an atmosphere of dry argon was added 2-bromobenzoic acid (1.0 equiv) and dry THF (0.5 M). The solution was cooled to -78 C followed by drop-wise addition of n-BuLi (2.0 equiv, 2.5 M in hexane). The reaction mixture was stirred at -78 C for 30 min. Then the reaction mixture was drop-wise added with DMF (1.2 equiv), keep stirring for 3 - 4 hours, and quenched by saturated aqueous NH4Cl. The organic phase was extracted with EtOAc, washed with brine, dried over sodium sulfate, and concentrated in vacuo. The crude products were used directly for the next step without further purification.
  • 9
  • [ 394-28-5 ]
  • [ 1194374-71-4 ]
  • 10
  • [ 1194374-71-4 ]
  • [ 557-20-0 ]
  • 3‐ethyl‐6‐fluoroisobenzofuran‐1(3H)‐one [ No CAS ]
  • C10H9FO2 [ No CAS ]
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