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[ CAS No. 2338-54-7 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 2338-54-7
Chemical Structure| 2338-54-7
Structure of 2338-54-7 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 2338-54-7 ]

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Product Details of [ 2338-54-7 ]

CAS No. :2338-54-7 MDL No. :MFCD00042293
Formula : C8H9FO Boiling Point : -
Linear Structure Formula :- InChI Key :XZBXPBDJLUJLEU-UHFFFAOYSA-N
M.W : 140.15 Pubchem ID :137546
Synonyms :

Calculated chemistry of [ 2338-54-7 ]      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 : 0.0
Molar Refractivity : 37.86
TPSA : 9.23 ?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) : -5.73 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.24
Log Po/w (XLOGP3) : 2.01
Log Po/w (WLOGP) : 2.56
Log Po/w (MLOGP) : 2.57
Log Po/w (SILICOS-IT) : 2.7
Consensus Log Po/w : 2.42

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.35
Solubility : 0.621 mg/ml ; 0.00443 mol/l
Class : Soluble
Log S (Ali) : -1.83
Solubility : 2.07 mg/ml ; 0.0148 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -3.16
Solubility : 0.0961 mg/ml ; 0.000685 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.11

Safety of [ 2338-54-7 ]

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 [ 2338-54-7 ]

* 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 [ 2338-54-7 ]

[ 2338-54-7 ] Synthesis Path-Downstream   1~15

  • 1
  • [ 2338-54-7 ]
  • [ 367-83-9 ]
YieldReaction ConditionsOperation in experiment
30% To a vigorously stirred mixture [OF 4-FLUORO-3-METHYLANISOLE] (12.0 g, 85.6 mmol) and pyri- dine (41.7 g, 527 mmol) in water (170 mL) at [50C] was added portion-wise potassium per- manganate (44.65 g, mmol) and then maintained at this temperature for 2 h. The resulting mixture was then allowed to cool to RT and allowed to stand overnight and then heated for a further 5 h at [50C.] Then the mixture was filtered over celite and then the residue was washed with sulfuric acid (conc. 100 mL). The combined filtrates were then [HALF-EVAPORA-] ted and neutralised with potasssium carbonate. Then the mixture was washed with diethyl ether and then the aqueous layer was acidified with hydrochloric acid (conc.) and the pro- duct extracted with diethyl ether. The combined extracts were then dried over sodium sul- phate. After filtration and evaporation the crude solid was [RECRYSTALLISED] from 1,2,-di- chloroethane to afford the title compound (4.4 g, 30%) as a light pink solid. MS [M/E =] 168.9 (M-H). Alternatively, a solution of 4-fluoroanisole (500 mg, 4.0 mmol) in THF (10 mL) was added to a cooled [SOLUTION (-78C) OF 2,] 2,6, 6-tetramethylpiperidine (1.1 g, 7.9 mmol) and BuLi (5 mL, 1.6 M in hexanes, 7.9 mmol) in THF (10 mL) at a slow rate to maintain the tempera- ture [BELOW-70C.] The mixture was maintained at this temperature for 12 h, and then dry C02 gas was passed into the solution. The resulting mixture was allowed to warm up to 0C and then HCl (1 M, 10 mL) was added and the product was extracted with diethyl ether. The combined organic extracts were then dried over sodium sulfate, washed with water and brine, filtered and evaporated. The crude solid was then partioned between sodium hydroxide [(1] M, 10 mL) and diethyl ether. The aqueous phase was then acidified with HCl (1 M) and the product extracted with diethyl ether. Evaporation afforded the title compound (268 mg, 40%) as a white solid. MS m/e = 168.9 (M-H).
With potassium permanganate; In pyridine; water; 6-Fluoro-3-methoxybenzoic acid 4-Fluoro-3-methylanisol (1.0 g, 7.1 mmol) was dissolved in a mixture of pyridine (16 mL) and water (32 mL). Potassium permanganate (3.4 g, 21 mmol) was added and the reaction mixture was refluxed for 3 h and then left at room temperature over night. After filtration and extraction with CH2 Cl2 the aqueous phase was acidified with HCl precipitating the product (440 mg). 1 NMR (CD3 OD): δ7.44-7.47 (m, 1H), 7.18-7.16 (m, 2H), 3.86 (s, 3H); 13 C NMR (CD3 OD): δ167.55, 158.35 (d, J=192 Hz), 156.30, 121.65 (d, J=8.7 Hz), 120.63 (d), 118.94 (d, J=24.4 Hz), 117.03, 56.59.
  • 2
  • [ 2338-54-7 ]
  • [ 91319-42-5 ]
YieldReaction ConditionsOperation in experiment
With N-Bromosuccinimide; Perbenzoic acid; In tetrachloromethane; for 2h;Reflux; To a solution of l-fluoro-4-methoxy-2-methylbenzene (2.0 g, 14.29 mmol) in CC , NBS (2.55 g, 14.29 mmol) and PI1CO3H (80 mg) were added. The reaction mixture was heated at reflux for 2 h, cooled to room temperature, and the solid was filtered off. The filtrate was concentrated, and the residue was purified by silica gel column chromatography (eluting with PE/EA = 20/1) to give the target compound (3.0 g) as an oil. 1H NMR (CDC13): δ 6.97-6.83 (m, 3H), 4.48 (s, 2H), 3.78 (s, 3H).
  • 3
  • [ 102-50-1 ]
  • [ 2338-54-7 ]
  • 4
  • [ 2338-54-7 ]
  • [ 452-70-0 ]
  • 5
  • [ 509-14-8 ]
  • [ 2338-54-7 ]
  • 1-fluoro-4-methoxy-2-methyl-5-nitrobenzene [ No CAS ]
  • 1-Fluoro-4-methoxy-2-methyl-3-nitro-benzene [ No CAS ]
  • 4-fluoro-3-methyl-2,6-dinitrophenol [ No CAS ]
  • 2-Fluoro-5-methoxy-1-methyl-3-trinitromethyl-benzene [ No CAS ]
  • 6
  • [ 509-14-8 ]
  • [ 2338-54-7 ]
  • 1-fluoro-4-methoxy-2-methyl-5-nitrobenzene [ No CAS ]
  • 4-fluoro-3-methyl-2,6-dinitrophenol [ No CAS ]
  • 1-Fluoro-4-methoxy-2-methyl-5-trinitromethyl-benzene [ No CAS ]
  • 1-fluoro-4-methoxy-6-methyl-c-6-nitro-r-3-trinitromethylcyclohexa-1,4-diene [ No CAS ]
  • 7
  • [ 2338-54-7 ]
  • [ 182880-62-2 ]
  • 1-fluoro-4-methoxy-2-methyl-5-nitrobenzene [ No CAS ]
  • 1-Fluoro-4-methoxy-2-methyl-3-nitro-benzene [ No CAS ]
  • 1-Fluoro-4-methoxy-2-methyl-5-trinitromethyl-benzene [ No CAS ]
  • 8
  • [ 2338-54-7 ]
  • 1-fluoro-4-methoxy-2-methyl-5-nitrobenzene [ No CAS ]
  • 1-Fluoro-4-methoxy-2-methyl-3-nitro-benzene [ No CAS ]
  • 4-fluoro-3-methyl-2,6-dinitrophenol [ No CAS ]
  • 2-Fluoro-5-methoxy-1-methyl-3-trinitromethyl-benzene [ No CAS ]
  • 9
  • [ 124-38-9 ]
  • [ 2338-54-7 ]
  • [ 447463-91-4 ]
  • 10
  • [ 2338-54-7 ]
  • [ 347176-55-0 ]
  • 11
  • 4-methoxy-2-methylphenyl(2-methoxyphenyl)iodonium trifluoroacetate [ No CAS ]
  • [ 321-28-8 ]
  • [ 2338-54-7 ]
  • 12
  • [ 2338-54-7 ]
  • [ 103438-84-2 ]
  • 14
  • [ 2338-54-7 ]
  • [ 103438-92-2 ]
  • 15
  • [ 2338-54-7 ]
  • threo-2-amino-1-(2-fluoro-5-hydroxyphenyl)-1-propanol [ No CAS ]
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