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[ CAS No. 445-26-1 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
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Inaccessible (Haz class 6.1), Domestic USD 80+
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Chemical Structure| 445-26-1
Chemical Structure| 445-26-1
Structure of 445-26-1 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 445-26-1 ]

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Product Details of [ 445-26-1 ]

CAS No. :445-26-1 MDL No. :MFCD00014401
Formula : C8H9FO Boiling Point : -
Linear Structure Formula :- InChI Key :SXFYVXSOEBCFLV-UHFFFAOYSA-N
M.W : 140.15 Pubchem ID :123066
Synonyms :

Calculated chemistry of [ 445-26-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.25
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 37.33
TPSA : 20.23 ?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) : -6.06 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.97
Log Po/w (XLOGP3) : 1.54
Log Po/w (WLOGP) : 1.97
Log Po/w (MLOGP) : 2.3
Log Po/w (SILICOS-IT) : 2.25
Consensus Log Po/w : 2.01

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.06
Solubility : 1.23 mg/ml ; 0.00877 mol/l
Class : Soluble
Log S (Ali) : -1.57
Solubility : 3.74 mg/ml ; 0.0267 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.51
Solubility : 0.433 mg/ml ; 0.00309 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.44

Safety of [ 445-26-1 ]

Signal Word:Danger Class:3
Precautionary Statements:P210-P280-P305+P351+P338 UN#:1993
Hazard Statements:H225-H315-H319-H335 Packing Group:Ⅲ
GHS Pictogram:

Application In Synthesis of [ 445-26-1 ]

* 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 [ 445-26-1 ]

[ 445-26-1 ] Synthesis Path-Downstream   1~4

  • 1
  • [ 445-26-1 ]
  • [ 405931-46-6 ]
YieldReaction ConditionsOperation in experiment
With hydrogen bromide; acetic acid; Intermediate 1-17-1 Preparation of 1 -(1 -bromoethyl)-2-fluorobenzene 500 mg 1 -(2-Fluorophenyl)ethanol (3.6 mmol, 1 .0 eq.) was dissolved in 1 .6 mL hydrobromicacid (33% solution in acetic acid, 9.8 mmol, 2.8 eq.) and stirred at room temperature over night. The reaction mixture was poured into diethylether and stirred for 5 min. The solution was added portionwise into 30 mL of saturated sodium hydrogen carbonate solution and stirred for 15 min. The layers were separated and the aqueous layer was extracted with diethylether twice. The collected organic layers were rinsed with brine, dried over a silicon filter and concentrated in vacuo. The crude product was used without further purification: 554 mg, 2.73 mmol, 77%. 1 H NMR (300 MHz, DMSO-d6) delta [ppm] = 1 .98 (d, 3H), 5.57 (q, 1 H), 7.13 - 7.24 (m, 2H), 7.31 - 7.41 (m, 1 H), 7.56 - 7.65 (m, 1 H).
  • 2
  • [ 445-26-1 ]
  • [ 171032-87-4 ]
  • [ 162427-79-4 ]
  • 3
  • [ 445-26-1 ]
  • [ 91182-60-4 ]
  • [ 1228690-01-4 ]
YieldReaction ConditionsOperation in experiment
Step 1: 5-(4-Bromo-phenyl)-3-methyl-isoxazole-4-carboxylic acid (4 g, 14.2 mmol) was dissolved in toluene (150 mL). Triethylamine (2.187 mL, 15.6 mmol) was added, followed by diphenylphosphoryl azide (3.372 mL, 15.6 mmol), and the mixture was stirred for 10 minutes. 2-Fluoro-alpha-methylbenzyl alcohol (2 g, 15.6 mmol) was added, and the reaction was stirred at 80 C. overnight. The mixture was cooled to room temperature and concentrated, and the residue was partitioned between with EtOAc and water. The organic layer was washed 4 times with water and once with brine, and then dried, filtered, and concentrated, and the residue was purified by silica gel chromatography (dry load; 0-100% EtOAc in hexanes) to give [5-(4-bromo-phenyl)-3-methyl-isoxazol-4-yl]-carbamic acid 1-(2-fluoro-phenyl)-ethyl ester.
  • 4
  • [ 445-26-1 ]
  • [ 445-27-2 ]
  • [ 171032-87-4 ]
  • [ 162427-79-4 ]
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