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[ CAS No. 461-97-2 ] {[proInfo.proName]}

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Chemical Structure| 461-97-2
Chemical Structure| 461-97-2
Structure of 461-97-2 * Storage: {[proInfo.prStorage]}

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Product Details of [ 461-97-2 ]

CAS No. :461-97-2 MDL No. :MFCD00052366
Formula : C8H9F Boiling Point : No data available
Linear Structure Formula :- InChI Key :RCWIWNUVHNAUQC-UHFFFAOYSA-N
M.W : 124.16 Pubchem ID :521192
Synonyms :

Calculated chemistry of [ 461-97-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.25
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 36.33
TPSA : 0.0 ?2

Pharmacokinetics

GI absorption : Low
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) : -5.06 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.24
Log Po/w (XLOGP3) : 2.81
Log Po/w (WLOGP) : 2.86
Log Po/w (MLOGP) : 3.37
Log Po/w (SILICOS-IT) : 3.19
Consensus Log Po/w : 2.9

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.87
Solubility : 0.166 mg/ml ; 0.00134 mol/l
Class : Soluble
Log S (Ali) : -2.47
Solubility : 0.423 mg/ml ; 0.00341 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.41
Solubility : 0.0487 mg/ml ; 0.000393 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 461-97-2 ]

Signal Word:Danger Class:3
Precautionary Statements:P261-P305+P351+P338 UN#:1993
Hazard Statements:H225-H315-H319-H335 Packing Group:Ⅲ
GHS Pictogram:

Application In Synthesis of [ 461-97-2 ]

* 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 [ 461-97-2 ]

[ 461-97-2 ] Synthesis Path-Downstream   1~5

  • 1
  • [ 461-97-2 ]
  • [ 315-12-8 ]
  • [ 315-13-9 ]
  • 2
  • [ 452-64-2 ]
  • [ 461-97-2 ]
  • 3
  • [ 461-97-2 ]
  • [ 315-12-8 ]
YieldReaction ConditionsOperation in experiment
83% With nitric acid; at -15 - 20℃; for 4h; 1 (6 g, 48.3 mmol, 1 eq) was cooled to -10 ° C and nitric acid (9 g, 143.78 mmol, 3 eq) was added drop wise for 20 min. The mixture was stirred at -15 DEG C for 1 hour, then carefully brought to room temperature and kept stirring for 3 hours. The mixture was poured into ice to give a yellow precipitate, which was filtered and then the filter cake was dissolved in DCM. The organic phase was washed with brine, dried over Na2SO4 and concentrated to give the desired product 2 as a white powder (6.8 g, 83percent yield).
  • 4
  • [ 461-97-2 ]
  • [ 1583-66-0 ]
YieldReaction ConditionsOperation in experiment
14% Example 2.6: 5-fluoroisophthalic acid; [0237] To a gently refluxing solution of 1.9 g (15.3 mmol) of <strong>[461-97-2]5-fluoro-m-xylene</strong> in about 13.5 mL of pyridine and about 9.5 mL of water was added 13.8 g (87.3 mmol) OfKMnO4 in several portions. After the mixture was refluxed for about 7 h, sodium sulfite was added to quench the excess KMnO4. The warm mixture was filtered, and IN HCl was added to a pH=3. The filtrate was washed with EtOAc, saturated with NaCl, and extracted with the extract of a mixture of (80 mL CHCl3: 10 mL MeOH: 10 mL H2O) 3-4 times. The combined extracts were dried over sodium sulfate, filtered, and concentrated to give about 400 mg (14percent yield) of diacid as a pale yellow solid.; Example 2.21: 5-fluoroisophthaIic acid; [0256] To a gently refluxing solution of 1.9 g (15.3 mmol) of <strong>[461-97-2]5-fluoro-m-xylene</strong> in about 13.5 mL of pyridine and about 9.5 mL of water was added 13.8 g (87.3 mmol) of KMnO4 in several portions. After the mixture was refiuxed for about 7 h, sodium sulfite was added to quench the excess KMnO4. The warm mixture was filtered, and IN HCl was added to a pH=3. The filtrate was washed with EtOAc, saturated with NaCl, and extracted with the extract of a mixture of (80 mL CHCl3: 10 mL MeOH: 10 mL H2O) 3-4 times. The combined extracts were dried over sodium sulfate, filtered, and concentrated to give about 400 mg (14percent yield) of 5-fluoroisophthalic acid as a pale yellow solid.
In water; tert-butyl alcohol; Reference Example 4 A solution of <strong>[461-97-2]5-fluoro-m-xylene</strong> (15.0 g) in t-butanol and water was heated to 70° C. under nitrogen and potassium permanganate (105 g) added in portions over 5 hours. The mixture was heated to reflux after each addition then cooled to 70° C. before the next addition. The mixture was then heated at reflux for 2 hours, cooled to 40° C. and filtered (HyFlo). The pad was washed with aqueous sodium hydroxide (0.5M) and the combined filtrate and washings were acidified (hydrochloric acid) and extracted (ethyl acetate). The extract was washed (water), dried (magnesium sulphate) and concentrated to give 5-fluoroisophthalic acid (15.3 g), NMR 8.37 (1H, t); 7.97 (2H, dd).
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