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[ CAS No. 64747-65-5 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 64747-65-5
Chemical Structure| 64747-65-5
Chemical Structure| 64747-65-5
Structure of 64747-65-5 * Storage: {[proInfo.prStorage]}
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Product Details of [ 64747-65-5 ]

CAS No. :64747-65-5 MDL No. :MFCD23382510
Formula : C7H5F2NO2 Boiling Point : -
Linear Structure Formula :- InChI Key :QQJFTEZEGZZSFV-UHFFFAOYSA-N
M.W : 173.12 Pubchem ID :20140490
Synonyms :

Calculated chemistry of [ 64747-65-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 2
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 40.33
TPSA : 45.82 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) : -5.54 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.18
Log Po/w (XLOGP3) : 2.56
Log Po/w (WLOGP) : 3.05
Log Po/w (MLOGP) : 2.61
Log Po/w (SILICOS-IT) : 0.55
Consensus Log Po/w : 1.99

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.76
Solubility : 0.298 mg/ml ; 0.00172 mol/l
Class : Soluble
Log S (Ali) : -3.17
Solubility : 0.117 mg/ml ; 0.000676 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.38
Solubility : 0.72 mg/ml ; 0.00416 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.63

Safety of [ 64747-65-5 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 64747-65-5 ]

* 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 [ 64747-65-5 ]

[ 64747-65-5 ] Synthesis Path-Downstream   1~4

  • 2
  • [ 609-73-4 ]
  • [bis(difluoromethyl)zinc(dmpu)2] [ No CAS ]
  • [ 64747-65-5 ]
  • 3
  • [ 64747-65-5 ]
  • o-nitro-α-deutero-α,α-difluorotoluene [ No CAS ]
  • 4
  • [ 1308915-13-0 ]
  • [ 64747-65-5 ]
YieldReaction ConditionsOperation in experiment
65% With potassium fluoride; In N,N-dimethyl-formamide; at 170.0℃; for 12.0h;Inert atmosphere; According to the above scheme, 2,2-difluoro-2- (2-nitrophenyl) acetic acid (Compound 4c; 65.1 mg, 0.3 mmol), potassium fluoride (87.2 mg, 1.5 mmol), DMF (1.2 mL ) were placed, under a nitrogen atmosphere and stirred for 12 hours at 170 C.. The reaction mixture was extracted with ethyl acetate, washed with water, and dried over anhydrous sodium sulfate. Ethyl acetate was distilled off under reduced pressure, purified by silica gel column chromatography to give 1- (difluoromethyl) -2-nitrobenzene (Compound 5c) was obtained in 65% yield
65% With potassium fluoride; In N,N-dimethyl-formamide; at 170.0℃; for 12.0h;Inert atmosphere; According to the above scheme, 2,2-difluoro-2- (2-nitrophenyl) acetic acid (Compound 4c; 65.1 mg, 0.3 mmol), potassium fluoride (87.2 mg, 1.5 mmol), DMF (1.2 mL ) were placed, under a nitrogen atmosphere and stirred for 12 hours at 170 C.. The reaction mixture was extracted with ethyl acetate, washed with water, and dried over anhydrous sodium sulfate. Ethyl acetate was distilled off under reduced pressure, purified by silica gel column chromatography to give 1- (difluoromethyl) -2-nitrobenzene (Compound 5c) was obtained in 65% yield
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