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[ CAS No. 451-82-1 ] {[proInfo.proName]}

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Chemical Structure| 451-82-1
Chemical Structure| 451-82-1
Structure of 451-82-1 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 451-82-1 ]

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Product Details of [ 451-82-1 ]

CAS No. :451-82-1 MDL No. :MFCD00004315
Formula : C8H7FO2 Boiling Point : -
Linear Structure Formula :- InChI Key :RPTRFSADOICSSK-UHFFFAOYSA-N
M.W : 154.14 Pubchem ID :67979
Synonyms :
Chemical Name :2-(2-Fluorophenyl)acetic acid

Calculated chemistry of [ 451-82-1 ]      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 : 1.0
Molar Refractivity : 37.94
TPSA : 37.3 ?2

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) : -6.18 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.36
Log Po/w (XLOGP3) : 1.5
Log Po/w (WLOGP) : 1.87
Log Po/w (MLOGP) : 2.09
Log Po/w (SILICOS-IT) : 1.96
Consensus Log Po/w : 1.76

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.01
Solubility : 1.5 mg/ml ; 0.00972 mol/l
Class : Soluble
Log S (Ali) : -1.89
Solubility : 1.98 mg/ml ; 0.0129 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.44
Solubility : 0.561 mg/ml ; 0.00364 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.35

Safety of [ 451-82-1 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280 UN#:N/A
Hazard Statements:H315 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 451-82-1 ]

* 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 [ 451-82-1 ]

[ 451-82-1 ] Synthesis Path-Downstream   1~4

  • 1
  • [ 326-62-5 ]
  • [ 451-82-1 ]
YieldReaction ConditionsOperation in experiment
Example 2Preparation of 2-FIuoro phenyl acetic acidIn a 2 ltr 4-necked flask equipped with a thermometer and mechanical stirrer, 20% sodium hydroxide aqueous solution (51 g, 1.275 moles) was added in 2-fluoro benzyl cyanide (100 g, 0.74 moles) at 5 C (+/-5 C). Reflux the reaction mass for 2 to 4 hrs at 95 C (+/-5 C). Cool the reaction mass after reaction completion. Reaction mass washed with toluene (1 ltr) then adjust the pH 2 to 3 with hydrochloric acid and extract the product with dichloromethane (3 x 200 ml) Recover the solvent under vacuum and product was crystallized in hexane. Filter the product and slurry wash with hexane. Dry the material at 35 to 40C to obtain pure 2-fluoro phenyl acetic acid (95 g, HPLC purity 99%).
With hydrogenchloride; acetic acid; In water; for 0.916667h;Reflux; 3) Mix the mixture M2 with 38% hydrochloric acid and glacial acetic acid, reflux for 55min, cool and pour into crushed ice, add chloroform to extract, and dry the organic phase over anhydrous magnesium sulfate.The product was concentrated on a rotary evaporator to obtain a mixture M2, hydrochloric acid and glacial acetic acid in a volume ratio of 1: 0.65: 0.52. The molar yield of the product was 98.2%, and the GC purity was 98.5%.
  • 2
  • [ 451-82-1 ]
  • [ 694-87-1 ]
  • 3
  • [ 30235-28-0 ]
  • [ 451-82-1 ]
  • [ 692870-64-7 ]
YieldReaction ConditionsOperation in experiment
76% With N-(1-methanesulfonyl) benzotriazole; triethylamine; In tetrahydrofuran; at 160℃; for 0.166667h;Microwave; 2- (2-FLUOROPHENYL)-N- (4-PYRIDIN-4-YL-THIAZOL-2-YL)-ACETAMIDE : 4- (4-PYRIDYL)-2- aminothiazole (329 mg, 1.86 mmol), 2-fluorophenylacetic acid (377 mg, 2.25 mmol) and N- (1-methanesulfonyl) benzotriazole (440 mg, 2.23 mmol) were placed in a microwave reaction vessel (Personal Chemistry, Uppsala, Sweden). THF (2 ML) was added followed by triethylamine (0.52 ML, 3.73 mmol) and the mixture heated in the sealed tube at 160 C for 10 minutes. Upon cooling to room temperature the product 2- (2-FLUOROPHENYL)-N- (4-PYRIDIN- 4-yl-thiazol-2-yl) -acetamide precipitated, was filtered, washed with acetonitrile and dried. (462 mg, 76%).'H NMR (500 MHz, DMSO-d6) 6 12.68 (1H, s), 8.63 (2H, d), 8.00 (1H, s), 7.84 (2H, d), 7.43-7. 17 (4H, m), 3.90 (2H, s). LC-MS Rt = 1.9 min, [M+H]+= 314, [M-H]-= 312.
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