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[ CAS No. 450-83-9 ] {[proInfo.proName]}

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Chemical Structure| 450-83-9
Chemical Structure| 450-83-9
Structure of 450-83-9 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 450-83-9 ]

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Product Details of [ 450-83-9 ]

CAS No. :450-83-9 MDL No. :MFCD00143318
Formula : C8H7FO2 Boiling Point : No data available
Linear Structure Formula :- InChI Key :PTKRQIRPNNIORO-UHFFFAOYSA-N
M.W : 154.13 Pubchem ID :2774537
Synonyms :

Calculated chemistry of [ 450-83-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.12
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 38.28
TPSA : 26.3 ?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) : -5.79 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.83
Log Po/w (XLOGP3) : 2.04
Log Po/w (WLOGP) : 2.07
Log Po/w (MLOGP) : 1.55
Log Po/w (SILICOS-IT) : 2.39
Consensus Log Po/w : 1.98

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.35
Solubility : 0.685 mg/ml ; 0.00444 mol/l
Class : Soluble
Log S (Ali) : -2.22
Solubility : 0.928 mg/ml ; 0.00602 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.74
Solubility : 0.282 mg/ml ; 0.00183 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.27

Safety of [ 450-83-9 ]

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

Application In Synthesis of [ 450-83-9 ]

* 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 [ 450-83-9 ]

[ 450-83-9 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 450-90-8 ]
  • [ 33513-42-7 ]
  • [ 450-83-9 ]
YieldReaction ConditionsOperation in experiment
94% 2-Iodo-5-fluoroanisole 5 (3.46 g, 13.0 mmol) was dissolved in 70 mL of THF, reaction mixture was cooled to -10C under nitrogen atmosphere, 2 M isopropylmagnesium chloride solution in THF (8.50 mL, 17.0 mmol) was added, stirred for 30 minutes, DMF (2.89 g, 39.1 mmol) was added, stirred for 30 minutes, reaction mixture was brought to toom temperature, 20 mL of saturated NH4Cl water solution was added. Resulting mixture was extracted with ethyl acetate (3x70 mL), extract was washed with water (5x20 mL), dried with Na2SO4. Product was isolated by column chromatography on silica gel using ethyl acetate-hexane (1:9) as eluent. Yield of 2-methoxy-4-fluorobenzaldehyde 6 was 1.9 g (94%).
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