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[ CAS No. 14791-78-7 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 14791-78-7
Chemical Structure| 14791-78-7
Chemical Structure| 14791-78-7
Structure of 14791-78-7 * Storage: {[proInfo.prStorage]}
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Product Details of [ 14791-78-7 ]

CAS No. :14791-78-7 MDL No. :MFCD09955618
Formula : C6H7FN2 Boiling Point : -
Linear Structure Formula :- InChI Key :FXFTWEVIIHVHDS-UHFFFAOYSA-N
M.W :126.13 Pubchem ID :345372
Synonyms :

Calculated chemistry of [ 14791-78-7 ]

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 2.0
Molar Refractivity : 35.21
TPSA : 52.04 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) : -6.53 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.95
Log Po/w (XLOGP3) : 0.76
Log Po/w (WLOGP) : 1.43
Log Po/w (MLOGP) : 1.24
Log Po/w (SILICOS-IT) : 0.85
Consensus Log Po/w : 1.05

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.59
Solubility : 3.21 mg/ml ; 0.0255 mol/l
Class : Very soluble
Log S (Ali) : -1.43
Solubility : 4.66 mg/ml ; 0.0369 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.92
Solubility : 1.53 mg/ml ; 0.0121 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 14791-78-7 ]

Signal Word:Danger Class:8
Precautionary Statements:P280-P305+P351+P338 UN#:3259
Hazard Statements:H302-H318 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 14791-78-7 ]

* 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.

  • Upstream synthesis route of [ 14791-78-7 ]
  • Downstream synthetic route of [ 14791-78-7 ]

[ 14791-78-7 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 105931-73-5 ]
  • [ 14791-78-7 ]
YieldReaction ConditionsOperation in experiment
96% With [Cu2(2,7-bis(pyridin-2-yl)-l,8-naphthyridine)(OH)(CF3COO)3]; tetrabutylammomium bromide; ammonia; caesium carbonate In ethylene glycol at 140℃; for 16 h; Sealed tube General procedure: A mixture of substrate (0.25 mmol), complex 1 (2.5 × 10− 3 mmol), Cs2CO3 (1 mmol), Conc. NH3(aq) (0.5 mL) and TBAB (0.25 mmol) in water (0.5 mL) were loaded in a sealed reaction tube. The reaction temperature was increased to 110–140 °C and the reaction mixture was stirred for 8–24 h. After cooling to RT, the reaction mixture was poured into a saturated NaCl solution, extracted with ethyl acetate and dried over anhydrous MgSO4. After removal of solvents, the residue was re-crystallized or chromatographed on silica gel. All products were characterized by NMR spectroscopy and were consistent with the literature data.
Reference: [1] Catalysis Communications, 2013, vol. 32, p. 28 - 31
  • 2
  • [ 2369-13-3 ]
  • [ 14791-78-7 ]
YieldReaction ConditionsOperation in experiment
100% With ammonium chloride; zinc In ethanol; water at 25℃; for 2 h; Inert atmosphere Zinc powder (4.2 g, 64.1 mmol) was added to ammonium chloride (3.4 g, 64.1 mmol), 3-fluoro-4-nitroaniline (500 mg, 3.2 mmol) and water (4 mL) in ethanol (15 mL) under nitrogen.
The resulting mixture was stirred at 25° C. for 2 hours.
The mixture was filtered, and the filtrate was evaporated to dryness to give a crude residue which was purified by flash silica chromatography, elution gradient 1 to 10percent methanol in DCM (0.1percent DIPEA).
Pure fractions were evaporated to dryness to afford the title compound as a black oil (405 mg, 100percent).
1H NMR (DMSO-d6, 300 MHz) δ 6.27 (1H, dd), 6.39 (1H, dd), 6.58 (1H, dd), 9.74 (2H, s); m/z (ES+), [M+H]+=127; acid. HPLC tR=0.227 min.
Reference: [1] Patent: US2018/312490, 2018, A1, . Location in patent: Paragraph 0287
  • 3
  • [ 57946-56-2 ]
  • [ 14791-78-7 ]
Reference: [1] Organic Letters, 2015, vol. 17, # 23, p. 5934 - 5937
[2] Organic Letters, 2013, vol. 15, # 14, p. 3734 - 3737
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