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[ CAS No. 2365-85-7 ] {[proInfo.proName]}

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Chemical Structure| 2365-85-7
Chemical Structure| 2365-85-7
Structure of 2365-85-7 * Storage: {[proInfo.prStorage]}

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Product Details of [ 2365-85-7 ]

CAS No. :2365-85-7 MDL No. :MFCD00130055
Formula : C7H6FNO2 Boiling Point : -
Linear Structure Formula :- InChI Key :WFSPEVFSRUTRCN-UHFFFAOYSA-N
M.W : 155.13 Pubchem ID :75396
Synonyms :

Calculated chemistry of [ 2365-85-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 2.0
Molar Refractivity : 37.76
TPSA : 63.32 ?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) : -6.25 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.95
Log Po/w (XLOGP3) : 1.41
Log Po/w (WLOGP) : 1.53
Log Po/w (MLOGP) : 0.32
Log Po/w (SILICOS-IT) : 0.92
Consensus Log Po/w : 1.03

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.03
Solubility : 1.46 mg/ml ; 0.00938 mol/l
Class : Soluble
Log S (Ali) : -2.34
Solubility : 0.702 mg/ml ; 0.00453 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.68
Solubility : 3.27 mg/ml ; 0.0211 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.15

Safety of [ 2365-85-7 ]

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 [ 2365-85-7 ]

* 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.

  • Downstream synthetic route of [ 2365-85-7 ]

[ 2365-85-7 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 2365-85-7 ]
  • [ 77-78-1 ]
  • [ 369-26-6 ]
  • 2
  • [ 67-56-1 ]
  • [ 2365-85-7 ]
  • [ 369-26-6 ]
YieldReaction ConditionsOperation in experiment
100% With thionyl chloride; at 0℃; for 12h;Reflux; To a stirred solution of 3-amino-4-fluoro-benzoic acid (25 g, 161 mmol) in methanol (300 mL) was added thionyl chloride (30 mL, 403 mmol) dropewise at 0° C. Then the mixture solution was refluxed for 12 hours before cooling to room temperature. Then the reaction mixture was concentrated in vacuo and the residue was dissolved in ethyl acetate (500 mL), washed with saturated aqueous sodium bicarbonate solution (3.x.100 mL), dried over anhydrous sodium sulfate and concentrated in vacuo to afford 3-amino-4-fluoro-benzoic acid methyl ester (27.5 g, quant.) as a pale-white solid: LC/MS m/e calcd for C8H8FNO2 (M+H)+: 170.16, observed: 169.9
89% With sulfuric acid; for 20h;Reflux; Step 1: Preparation of methyl 3-amino-4-fluorobenzoate (54) To a mixture of 3-amino-4-fluorobenzoic acid (1 g, 6.45 mmol) in MeOH (20 ml), conc. H2SO4 (0.687 ml, 12.89 mmol) was added drop wise, and the reaction was refluxed for 20 hours. After cooling to room temperature the solvent was evaporated and the residue was partitioned between aq. NaHCO3 sat. sol. and ethyl acetate; the organic phase was washed with brine, dried over Na2SO4 and evaporated to dryness affording methyl 3-amino-4-fluorobenzoate as a brown solid (0.970 g, 5.73 mmol, 89percent yield, MS/ESI+170.0 [MH]+) (43)
290 mg With sulfuric acid;Reflux; 3-amino-4-fluorobenzoic acid (0.5g) was dissolved in methanol (lOml), then concentrated sulfuric acid (lml) was added. The reaction solution was heated to reflux until the reaction is complete. Then the reaction mixture was cooled down and poured into water, the pH of the resultant solution was adjusted to 8 by 2N NaOH solution. The product was extracted to EtOAc layer and the solvent was stripped off. 290mg of methyl 3-amino-4- fluorobenzoate was obtained.
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