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[ CAS No. 392-04-1 ] {[proInfo.proName]}

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Chemical Structure| 392-04-1
Chemical Structure| 392-04-1
Structure of 392-04-1 * Storage: {[proInfo.prStorage]}

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Product Details of [ 392-04-1 ]

CAS No. :392-04-1 MDL No. :MFCD02093965
Formula : C8H7FO3 Boiling Point : No data available
Linear Structure Formula :- InChI Key :WPWUDDDJTIZBGL-UHFFFAOYSA-N
M.W : 170.14 Pubchem ID :2775386
Synonyms :

Calculated chemistry of [ 392-04-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.12
Num. rotatable bonds : 2
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 39.7
TPSA : 46.53 Ų

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) : -5.53 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.81
Log Po/w (XLOGP3) : 2.54
Log Po/w (WLOGP) : 1.74
Log Po/w (MLOGP) : 1.75
Log Po/w (SILICOS-IT) : 1.64
Consensus Log Po/w : 1.89

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.73
Solubility : 0.315 mg/ml ; 0.00185 mol/l
Class : Soluble
Log S (Ali) : -3.16
Solubility : 0.117 mg/ml ; 0.000685 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.17
Solubility : 1.14 mg/ml ; 0.00673 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.41

Safety of [ 392-04-1 ]

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

Application In Synthesis of [ 392-04-1 ]

* 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 [ 392-04-1 ]

[ 392-04-1 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 52092-47-4 ]
  • [ 392-04-1 ]
  • methyl 4-fluoro-2-((6-nitropyridin-3-yl)oxy)benzoate [ No CAS ]
YieldReaction ConditionsOperation in experiment
1.3 g With potassium carbonate; In dimethyl sulfoxide; at 110℃; for 1h; A mixture of <strong>[52092-47-4]5-chloro-2-nitropyridine</strong> (2.5 g, 15.75 mmol), methyl 4-fluoro-2-hydroxybenzoate (2.44 g, 14.38 mmol), K 2CO 3 (3.96 g, 28.65 mmol) in DMSO (30 mL) was stirred at 110 C for 1 hour. TLC showed the reactant was consumed completely. The reaction mixture was cooled to room temperature and was poured into water and was then extracted with EA (40 mL 3). The combined organic layers were washed with brine (50 mL 2), dried over Na 2SO 4, filtered and concentrated to give a residue. The residue was purified by column chromatography on silica gel (eluent: PE/EA = 50/1 to 1/1) to obtain methyl 4-fluoro-2- ((6-nitropyridin-3-yl) oxy) benzoate (1.3 g). MS (ESI, m/e) [M+1] + 293.5.
  • 2
  • [ 19064-24-5 ]
  • [ 392-04-1 ]
  • [ 1228874-91-6 ]
YieldReaction ConditionsOperation in experiment
Example 44A methy 4-fluoro-2-(3-fluoro-2-nitrophenoxy)benzoate To a solution of methyl 4-fluoro-2-hydroxybenzoate (3.0 g) in tetrahydrofuran (65 ml) was added potassium t-butoxide (1.979 g) portionwise. The resulting solution was stirred at ambient temperature for 30 minutes and a solution of <strong>[19064-24-5]1,3-difluoro-2-nitrobenzene</strong> (2.338 g) in tetrahydrofuran (15 ml) was added dropwise. After 1 hour the reaction was heated at reflux for 18 hours. The reaction was quenched with water (10 ml), diluted with brine (75 ml) and extracted with twice methylene chloride (75 ml). The crude product was isolated by concentration and purified on silica gel, and eluted with a 10, 20, 50% ethyl acetate in hexane step gradient.
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