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[ CAS No. 602-94-8 ] {[proInfo.proName]}

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Chemical Structure| 602-94-8
Chemical Structure| 602-94-8
Structure of 602-94-8 * Storage: {[proInfo.prStorage]}

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Product Details of [ 602-94-8 ]

CAS No. :602-94-8 MDL No. :MFCD00002406
Formula : C7HF5O2 Boiling Point : No data available
Linear Structure Formula :- InChI Key :YZERDTREOUSUHF-UHFFFAOYSA-N
M.W : 212.07 Pubchem ID :11770
Synonyms :

Calculated chemistry of [ 602-94-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 7.0
Num. H-bond donors : 1.0
Molar Refractivity : 33.19
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) : -6.21 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.98
Log Po/w (XLOGP3) : 1.95
Log Po/w (WLOGP) : 4.18
Log Po/w (MLOGP) : 3.74
Log Po/w (SILICOS-IT) : 3.41
Consensus Log Po/w : 2.85

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.63
Solubility : 0.492 mg/ml ; 0.00232 mol/l
Class : Soluble
Log S (Ali) : -2.36
Solubility : 0.93 mg/ml ; 0.00439 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.17
Solubility : 0.142 mg/ml ; 0.000668 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.43

Safety of [ 602-94-8 ]

Signal Word:Warning Class:
Precautionary Statements:P305+P351+P338 UN#:
Hazard Statements:H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 602-94-8 ]

* 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 [ 602-94-8 ]

[ 602-94-8 ] Synthesis Path-Downstream   1~6

  • 1
  • [ 602-94-8 ]
  • [ 652-18-6 ]
  • [ 652-34-6 ]
  • 2
  • [ 602-94-8 ]
  • [ 258332-57-9 ]
  • [ 367955-16-6 ]
  • 3
  • [ 602-94-8 ]
  • difluoromaleic acid [ No CAS ]
  • [ 392-47-2 ]
  • [ 652-34-6 ]
  • 5
  • [ 1202759-91-8 ]
  • [ 602-94-8 ]
  • C26H19F6N5O3 [ No CAS ]
YieldReaction ConditionsOperation in experiment
52% Weigh 24mg pentafluorobenzoic acid, 42mg HATU, 15mg HOAT in a 25ml round bottom flask and add 0.8mlDCM, 0.2 ml of DMF and 33 mul of DIEA as solvents were stirred at room temperature for about 10 minutes. 37 mg of the A1 intermediate was added to the reaction system. After stirring at room temperature for about 1 hour, 100 ml of saturated aqueous sodium bicarbonate solution was added, followed by 15 ml of DCM. The mixture was extracted 3 times and the resulting organic phase was dried under reduced pressure. The residue was applied to a silica gel column with DCM:MeOH=70:1 (v/v) to give 29 mg of the compound represented by Formula III-3 in 52% yield.
  • 6
  • [ 602-94-8 ]
  • [ 652-34-6 ]
YieldReaction ConditionsOperation in experiment
91% With magnesium hydroxide; N-benzyl-N,N,N-triethylammonium chloride; potassium hydroxide; In water; at 120℃; for 3h; Add 212g of 2,3,4,5,6-pentafluorobenzoic acid and 600g of water to the reaction kettle, turn on stirring, add 367g of 30% potassium hydroxide aqueous solution at room temperature, and then add 65g of benzyltriethylammonium chloride with 60g of magnesium hydroxide, heated to 120C, refluxed for 3 hours, cooled, filtered, the filter cake was washed with water 3 times, the filtrate was neutralized with hydrochloric acid to pH=2, extracted with ether three times, and the extract was concentrated to obtain 4-hydroxy-2,3,5,6-tetrafluorobenzoic acid solid is 189.3g, the content detected by HPLC is over 98%, and the yield is 91%.
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