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[ CAS No. 26393-91-9 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 26393-91-9
Chemical Structure| 26393-91-9
Structure of 26393-91-9 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 26393-91-9 ]

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Product Details of [ 26393-91-9 ]

CAS No. :26393-91-9 MDL No. :MFCD04038305
Formula : C10H11FO Boiling Point : No data available
Linear Structure Formula :- InChI Key :MHUVRVXSYXJUPK-UHFFFAOYSA-N
M.W : 166.19 Pubchem ID :2782829
Synonyms :

Calculated chemistry of [ 26393-91-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.3
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 46.21
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) : -5.3 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.21
Log Po/w (XLOGP3) : 2.83
Log Po/w (WLOGP) : 3.08
Log Po/w (MLOGP) : 2.82
Log Po/w (SILICOS-IT) : 3.09
Consensus Log Po/w : 2.81

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -2.89
Solubility : 0.213 mg/ml ; 0.00128 mol/l
Class : Soluble
Log S (Ali) : -2.85
Solubility : 0.237 mg/ml ; 0.00142 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.44
Solubility : 0.0603 mg/ml ; 0.000363 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.16

Safety of [ 26393-91-9 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P264-P271-P280-P302+P352-P304+P340-P305+P351+P338-P312-P362-P403+P233-P501 UN#:
Hazard Statements:H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 26393-91-9 ]

* 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 [ 26393-91-9 ]

[ 26393-91-9 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 920-39-8 ]
  • [ 116332-54-8 ]
  • [ 26393-91-9 ]
YieldReaction ConditionsOperation in experiment
11% In tetrahydrofuran; at 0 - 20℃;Inert atmosphere; To a solution of <strong>[116332-54-8]4-fluoro-N-methoxy-N-methylbenzamide</strong> (1.5 g, 8.2 mmol) in THF (25 mL) at 0-5C under nitrogen was added dropwise isopropyl magnesium bromide (1.0 M in THF, 16.5 mL, 16.5 mmol) over 20 minutes. The resulting mixture was stirred at room temperature overnight. The reaction was quenched with aqueous ammonium chloride and extracted with ethyl acetate (50 mL). The organic layer was washed with water (50 mL), brine (50 mL), dried over sodium sulfate and concentrated under reduced pressure to give a crude residue which was purified via silica gel flash column chromatography (eluted with 7% ethyl acetate in hexane) to afford l-(4-fluorophenyl)-2-methylpropan-l-one (150 mg, 11%) as pale-yellow solid. 1 H NMR (0272) (400 MHz, CDCI3): d 1.22 (d, J = 6.8 Hz, 6H)? 3.48-3.55 (m, 1H), 7.11-7.16 (m, 2H), 7.97-8.00 (m, 2H).
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