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[ CAS No. 151793-20-3 ] {[proInfo.proName]}

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Chemical Structure| 151793-20-3
Chemical Structure| 151793-20-3
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Product Details of [ 151793-20-3 ]

CAS No. :151793-20-3 MDL No. :MFCD06203734
Formula : C9H9FO3 Boiling Point : -
Linear Structure Formula :- InChI Key :WZYOZIRZLTZSNJ-UHFFFAOYSA-N
M.W : 184.16 Pubchem ID :10035289
Synonyms :

Calculated chemistry of [ 151793-20-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.22
Num. rotatable bonds : 3
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 44.17
TPSA : 35.53 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) : -5.9 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.22
Log Po/w (XLOGP3) : 2.14
Log Po/w (WLOGP) : 2.04
Log Po/w (MLOGP) : 2.06
Log Po/w (SILICOS-IT) : 2.13
Consensus Log Po/w : 2.12

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.47
Solubility : 0.619 mg/ml ; 0.00336 mol/l
Class : Soluble
Log S (Ali) : -2.52
Solubility : 0.559 mg/ml ; 0.00303 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.88
Solubility : 0.242 mg/ml ; 0.00132 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.66

Safety of [ 151793-20-3 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P280-P301+P312-P302+P352-P305+P351+P338 UN#:
Hazard Statements:H302-H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 151793-20-3 ]

* 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 [ 151793-20-3 ]
  • Downstream synthetic route of [ 151793-20-3 ]

[ 151793-20-3 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 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
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