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[ CAS No. 394-04-7 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 394-04-7
Chemical Structure| 394-04-7
Chemical Structure| 394-04-7
Structure of 394-04-7 * Storage: {[proInfo.prStorage]}
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Product Details of [ 394-04-7 ]

CAS No. :394-04-7 MDL No. :MFCD00671765
Formula : C8H7FO3 Boiling Point : -
Linear Structure Formula :- InChI Key :WPXFJBPJUGMYOD-UHFFFAOYSA-N
M.W : 170.14 Pubchem ID :2737364
Synonyms :

Calculated chemistry of [ 394-04-7 ]

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 : 39.85
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) : -6.46 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.39
Log Po/w (XLOGP3) : 1.23
Log Po/w (WLOGP) : 1.95
Log Po/w (MLOGP) : 1.75
Log Po/w (SILICOS-IT) : 1.64
Consensus Log Po/w : 1.59

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -1.91
Solubility : 2.1 mg/ml ; 0.0124 mol/l
Class : Very soluble
Log S (Ali) : -1.8
Solubility : 2.67 mg/ml ; 0.0157 mol/l
Class : Very 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 : 1.39

Safety of [ 394-04-7 ]

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 [ 394-04-7 ]

* 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.

  • Upstream synthesis route of [ 394-04-7 ]
  • Downstream synthetic route of [ 394-04-7 ]

[ 394-04-7 ] Synthesis Path-Upstream   1~14

  • 1
  • [ 394-04-7 ]
  • [ 345-16-4 ]
Reference: [1] Journal of Organic Chemistry, 1954, vol. 19, p. 1617,1621[2] Bulletin de la Societe Chimique de France, 1956, p. 629,632
[3] Bulletin de l'Academie Polonaise des Sciences, Serie des Sciences Chimiques, 1960, vol. 8, p. 591 - 597
  • 2
  • [ 394-04-7 ]
  • [ 452-08-4 ]
Reference: [1] Chemical Science, 2018, vol. 9, # 15, p. 3860 - 3865
  • 3
  • [ 151793-20-3 ]
  • [ 394-04-7 ]
YieldReaction ConditionsOperation in experiment
96% With water; potassium hydroxide In methanol at 20℃; (2) Synthesis of 2-methoxy-5-fluorobenzoic acid
Methyl 2-methoxy-5-fluorobenzoate was added to 10percent KOH / methanol (1:2) solution, then stirred at room temperature. LTC monitored the completion of the reaction, afterwhich methanol was evaporated, then the pH was adjusted to 2~3 with 2M hydrochloric acid to precipitate a solid. Filtered and dried to obtain the product, 2-methoxy-5-fluoro-benzoic acid (0.61g, 96percent yield).
Reference: [1] Patent: CN103965066, 2016, B, . Location in patent: Paragraph 0054; 0055; 0056
[2] Patent: WO2017/214367, 2017, A1, . Location in patent: Page/Page column 95
  • 4
  • [ 459-60-9 ]
  • [ 394-04-7 ]
Reference: [1] Journal of the American Chemical Society, 1941, vol. 63, p. 545,548
[2] Journal of the American Chemical Society, 1940, vol. 62, p. 2327,2333
[3] Journal of the American Chemical Society, 1941, vol. 63, p. 545,548
[4] Journal of the American Chemical Society, 1940, vol. 62, p. 2327,2333
[5] Journal of Organic Chemistry, 1954, vol. 19, p. 1617,1621[6] Bulletin de la Societe Chimique de France, 1956, p. 629,632
  • 5
  • [ 345-16-4 ]
  • [ 394-04-7 ]
Reference: [1] Patent: CN103965066, 2016, B,
[2] Patent: WO2017/214367, 2017, A1,
  • 6
  • [ 445-82-9 ]
  • [ 394-04-7 ]
Reference: [1] Journal of Organic Chemistry, 1954, vol. 19, p. 1617,1621[2] Bulletin de la Societe Chimique de France, 1956, p. 629,632
[3] Journal of Organic Chemistry, 1960, vol. 25, p. 1016 - 1020
  • 7
  • [ 394-32-1 ]
  • [ 394-04-7 ]
Reference: [1] Journal of Organic Chemistry, 1960, vol. 25, p. 1016 - 1020
  • 8
  • [ 399-54-2 ]
  • [ 394-04-7 ]
Reference: [1] Bulletin de l'Academie Polonaise des Sciences, Serie des Sciences Chimiques, 1960, vol. 8, p. 591 - 597
  • 9
  • [ 452-71-1 ]
  • [ 394-04-7 ]
Reference: [1] Bulletin de l'Academie Polonaise des Sciences, Serie des Sciences Chimiques, 1960, vol. 8, p. 591 - 597
  • 10
  • [ 452-72-2 ]
  • [ 394-04-7 ]
Reference: [1] Bulletin de l'Academie Polonaise des Sciences, Serie des Sciences Chimiques, 1960, vol. 8, p. 591 - 597
  • 11
  • [ 459-60-9 ]
  • [ 917-54-4 ]
  • [ 394-04-7 ]
Reference: [1] Journal of the American Chemical Society, 1941, vol. 63, p. 545,548
  • 12
  • [ 109-72-8 ]
  • [ 459-60-9 ]
  • [ 60-29-7 ]
  • [ 124-38-9 ]
  • [ 394-04-7 ]
Reference: [1] Journal of the American Chemical Society, 1941, vol. 63, p. 545,548
[2] Journal of the American Chemical Society, 1940, vol. 62, p. 2327,2333
  • 13
  • [ 459-60-9 ]
  • [ 60-29-7 ]
  • [ 124-38-9 ]
  • [ 917-54-4 ]
  • [ 394-04-7 ]
Reference: [1] Journal of the American Chemical Society, 1941, vol. 63, p. 545,548
[2] Journal of the American Chemical Society, 1940, vol. 62, p. 2327,2333
  • 14
  • [ 394-04-7 ]
  • [ 1253799-29-9 ]
Reference: [1] Patent: WO2010/126607, 2010, A2,
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