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[ CAS No. 399-54-2 ] {[proInfo.proName]}

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Chemical Structure| 399-54-2
Chemical Structure| 399-54-2
Structure of 399-54-2 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 399-54-2 ]

Related Doc. of [ 399-54-2 ]

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Product Citations

Product Details of [ 399-54-2 ]

CAS No. :399-54-2 MDL No. :MFCD00143319
Formula : C8H9FO Boiling Point : -
Linear Structure Formula :- InChI Key :QXOBYWRKNIDHJG-UHFFFAOYSA-N
M.W : 140.15 Pubchem ID :136239
Synonyms :

Calculated chemistry of [ 399-54-2 ]      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) : -5.12 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.25
Log Po/w (XLOGP3) : 2.87
Log Po/w (WLOGP) : 2.56
Log Po/w (MLOGP) : 2.57
Log Po/w (SILICOS-IT) : 2.7
Consensus Log Po/w : 2.59

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.9
Solubility : 0.178 mg/ml ; 0.00127 mol/l
Class : Soluble
Log S (Ali) : -2.72
Solubility : 0.265 mg/ml ; 0.00189 mol/l
Class : 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 [ 399-54-2 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P301+P312-P302+P352-P304+P340-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 399-54-2 ]

* 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 [ 399-54-2 ]

[ 399-54-2 ] Synthesis Path-Downstream   1~10

  • 1
  • [ 399-54-2 ]
  • [ 452-72-2 ]
  • 2
  • [ 399-54-2 ]
  • [ 394-04-7 ]
  • 3
  • [ 452-72-2 ]
  • [ 77-78-1 ]
  • [ 399-54-2 ]
  • 4
  • 4-methoxy-3-methyl-benzenediazonium-tetrafluoroborate [ No CAS ]
  • [ 399-54-2 ]
  • 9
  • [ 399-54-2 ]
  • [ 122455-87-2 ]
YieldReaction ConditionsOperation in experiment
With nitric acid; In hexane; dichloromethane; Example 5 (not according to the invention) 56 g of <strong>[399-54-2]2-methyl-4-fluoro-methoxy-benzene</strong> were introduced into 150 ml of dichloromethane at 10 C. and 85 g of nitrating acid (HNO3 content 33%) were added dropwise in 30 minutes. The mixture was then stirred for 1 hour at 10 C. and 1 hour at 20 C. The reaction mixture was subsequently poured onto ice, extracted using dichloromethane, and the organic phase was separated off and distilled. The product passing over at 130 to 132 C. at 20 mbar was collected and filtered off with suction after stirring with 50 ml of n-hexane. 26 g of 2-methyl-3-nitro-4-fluoro-methoxy-benzene having a melting point of 38 to 40 C. were obtained.
  • 10
  • [ 399-54-2 ]
  • [ 133745-75-2 ]
  • [ 1373436-79-3 ]
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