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[ CAS No. 66684-60-4 ] {[proInfo.proName]}

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Chemical Structure| 66684-60-4
Chemical Structure| 66684-60-4
Structure of 66684-60-4 * Storage: {[proInfo.prStorage]}
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Product Details of [ 66684-60-4 ]

CAS No. :66684-60-4 MDL No. :MFCD03840468
Formula : C7H5F2NO3 Boiling Point : -
Linear Structure Formula :- InChI Key :BCWRUHXLSHZAEA-UHFFFAOYSA-N
M.W : 189.12 Pubchem ID :2782754
Synonyms :

Calculated chemistry of [ 66684-60-4 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 2
Num. H-bond acceptors : 5.0
Num. H-bond donors : 0.0
Molar Refractivity : 41.67
TPSA : 55.05 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) : -6.09 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.62
Log Po/w (XLOGP3) : 1.92
Log Po/w (WLOGP) : 2.72
Log Po/w (MLOGP) : 2.29
Log Po/w (SILICOS-IT) : 0.55
Consensus Log Po/w : 1.82

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.43
Solubility : 0.7 mg/ml ; 0.0037 mol/l
Class : Soluble
Log S (Ali) : -2.7
Solubility : 0.378 mg/ml ; 0.002 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.47
Solubility : 0.645 mg/ml ; 0.00341 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.04

Safety of [ 66684-60-4 ]

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 [ 66684-60-4 ]

* 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.

  • Upstream synthesis route of [ 66684-60-4 ]
  • Downstream synthetic route of [ 66684-60-4 ]

[ 66684-60-4 ] Synthesis Path-Upstream   1~6

  • 1
  • [ 1825-61-2 ]
  • [ 771-69-7 ]
  • [ 66684-59-1 ]
  • [ 66684-60-4 ]
Reference: [1] Inorganic Chemistry, 2016, vol. 55, # 5, p. 2274 - 2283
  • 2
  • [ 771-69-7 ]
  • [ 124-41-4 ]
  • [ 66684-59-1 ]
  • [ 66684-60-4 ]
  • [ 155020-44-3 ]
Reference: [1] Journal of Medicinal Chemistry, 1994, vol. 37, # 9, p. 1362 - 1370
[2] Journal of Medicinal Chemistry, 1994, vol. 37, # 9, p. 1362 - 1370
[3] Journal of Medicinal Chemistry, 1994, vol. 37, # 9, p. 1362 - 1370
  • 3
  • [ 82419-26-9 ]
  • [ 74-88-4 ]
  • [ 66684-60-4 ]
YieldReaction ConditionsOperation in experiment
91% With potassium carbonate In N,N-dimethyl-formamide at 20℃; Intermediate B92: 3-fluoro-4-[4-(1 -methylethyl)-1 -piperazinyl]-2- (methyloxy)aniline; Step A/Intermediate B93: 1 ,2-difluoro-3-(methyloxy)-4-nitrobenzene; To a solution of 2,3-difluoro-6-nitrophenol (15.01g, 85.8 mmol) in anhydrous dimethylformamide (120 mL) was cautiously added potassium carbonate (16.6g, 120 mmol) and methyl iodide (6.63 mL, 107 mmol). The resulting suspension was stirred overnight. The next morning the reaction was poured into water and extracted twice with diethyl ether. The organic layers were washed twice with 5percent LiCI, dried over sodium sulfate. The solvents were removed under reduced pressure to afford 1 ,2- difluoro-3-(methyloxy)-4-nitrobenzene as a yellow oil (14.7g, 91percent yield). 1 H NMR (400 MHz, CDCI3) δ ppm 4.13 (s, 3 H), 7.00 (td, J=9.07, 7.15 Hz, 1 H), 7.67 (ddd, J=9.35, 5.32, 2.20 Hz, 1 H).
Reference: [1] Patent: WO2009/20990, 2009, A1, . Location in patent: Page/Page column 126
[2] Patent: US4997943, 1991, A,
  • 4
  • [ 1825-61-2 ]
  • [ 771-69-7 ]
  • [ 66684-59-1 ]
  • [ 66684-60-4 ]
Reference: [1] Inorganic Chemistry, 2016, vol. 55, # 5, p. 2274 - 2283
  • 5
  • [ 771-69-7 ]
  • [ 124-41-4 ]
  • [ 66684-59-1 ]
  • [ 66684-60-4 ]
  • [ 155020-44-3 ]
Reference: [1] Journal of Medicinal Chemistry, 1994, vol. 37, # 9, p. 1362 - 1370
[2] Journal of Medicinal Chemistry, 1994, vol. 37, # 9, p. 1362 - 1370
[3] Journal of Medicinal Chemistry, 1994, vol. 37, # 9, p. 1362 - 1370
  • 6
  • [ 771-69-7 ]
  • [ 124-41-4 ]
  • [ 66684-59-1 ]
  • [ 66684-60-4 ]
  • [ 155020-44-3 ]
Reference: [1] Journal of Medicinal Chemistry, 1994, vol. 37, # 9, p. 1362 - 1370
[2] Journal of Medicinal Chemistry, 1994, vol. 37, # 9, p. 1362 - 1370
[3] Journal of Medicinal Chemistry, 1994, vol. 37, # 9, p. 1362 - 1370
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