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[ CAS No. 5580-79-0 ] {[proInfo.proName]}

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Chemical Structure| 5580-79-0
Chemical Structure| 5580-79-0
Structure of 5580-79-0 * Storage: {[proInfo.prStorage]}
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Product Details of [ 5580-79-0 ]

CAS No. :5580-79-0 MDL No. :MFCD00014686
Formula : C6HF4NO2 Boiling Point : -
Linear Structure Formula :- InChI Key :MKMDVNZEIQDZEP-UHFFFAOYSA-N
M.W :195.07 Pubchem ID :79691
Synonyms :

Calculated chemistry of [ 5580-79-0 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 6.0
Num. H-bond donors : 0.0
Molar Refractivity : 35.1
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) : -5.96 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.24
Log Po/w (XLOGP3) : 2.15
Log Po/w (WLOGP) : 3.83
Log Po/w (MLOGP) : 3.41
Log Po/w (SILICOS-IT) : 1.46
Consensus Log Po/w : 2.42

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.68
Solubility : 0.408 mg/ml ; 0.00209 mol/l
Class : Soluble
Log S (Ali) : -2.74
Solubility : 0.351 mg/ml ; 0.0018 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.9
Solubility : 0.246 mg/ml ; 0.00126 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 4.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.94

Safety of [ 5580-79-0 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P305+P351+P338 UN#:N/A
Hazard Statements:H227-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 5580-79-0 ]

* 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 [ 5580-79-0 ]
  • Downstream synthetic route of [ 5580-79-0 ]

[ 5580-79-0 ] Synthesis Path-Upstream   1~9

  • 1
  • [ 880-78-4 ]
  • [ 6257-03-0 ]
  • [ 5580-79-0 ]
Reference: [1] Angewandte Chemie - International Edition, 2017, vol. 56, # 51, p. 16191 - 16196[2] Angew. Chem., 2017, vol. 129, p. 16409 - 16414,6
[3] Advanced Synthesis and Catalysis, 2012, vol. 354, # 8, p. 1529 - 1541
[4] Angewandte Chemie - International Edition, 2013, vol. 52, # 11, p. 3203 - 3207[5] Angew. Chem., 2013, vol. 125, # 11, p. 3285 - 3289,5
[6] Angewandte Chemie - International Edition, 2013, vol. 52, # 11, p. 3203 - 3207[7] Angew. Chem., 2013, vol. 125, # 11, p. 3285 - 3289,5
[8] ACS Catalysis, 2016, vol. 6, # 8, p. 5181 - 5185
  • 2
  • [ 880-78-4 ]
  • [ 6257-03-0 ]
  • [ 5580-79-0 ]
  • [ 66684-57-9 ]
Reference: [1] Advanced Synthesis and Catalysis, 2012, vol. 354, # 8, p. 1529 - 1541
  • 3
  • [ 880-78-4 ]
  • [ 771-60-8 ]
  • [ 6257-03-0 ]
  • [ 5580-79-0 ]
Reference: [1] Angewandte Chemie - International Edition, 2013, vol. 52, # 11, p. 3203 - 3207[2] Angew. Chem., 2013, vol. 125, # 11, p. 3285 - 3289,5
  • 4
  • [ 5580-79-0 ]
  • [ 5580-80-3 ]
Reference: [1] Tetrahedron, 1967, vol. 23, p. 4719 - 4727
[2] Journal of the Chemical Society [Section] C: Organic, 1966, p. 2323 - 2324
  • 5
  • [ 617-86-7 ]
  • [ 5580-79-0 ]
  • [ 358-43-0 ]
  • [ 66684-57-9 ]
Reference: [1] Journal of the American Chemical Society, 2012, vol. 134, # 39, p. 16216 - 16227,12
  • 6
  • [ 5580-79-0 ]
  • [ 66684-57-9 ]
  • [ 66684-58-0 ]
Reference: [1] Advanced Synthesis and Catalysis, 2012, vol. 354, # 8, p. 1529 - 1541
[2] Angewandte Chemie - International Edition, 2013, vol. 52, # 11, p. 3203 - 3207[3] Angew. Chem., 2013, vol. 125, # 11, p. 3285 - 3289,5
  • 7
  • [ 880-78-4 ]
  • [ 6257-03-0 ]
  • [ 5580-79-0 ]
  • [ 66684-57-9 ]
Reference: [1] Advanced Synthesis and Catalysis, 2012, vol. 354, # 8, p. 1529 - 1541
  • 8
  • [ 5580-79-0 ]
  • [ 66684-57-9 ]
  • [ 66684-58-0 ]
Reference: [1] Advanced Synthesis and Catalysis, 2012, vol. 354, # 8, p. 1529 - 1541
[2] Angewandte Chemie - International Edition, 2013, vol. 52, # 11, p. 3203 - 3207[3] Angew. Chem., 2013, vol. 125, # 11, p. 3285 - 3289,5
  • 9
  • [ 5580-79-0 ]
  • [ 148416-38-0 ]
YieldReaction ConditionsOperation in experiment
14% With ammonia In tetrahydrofuran at 20℃; for 16 h; Sealed tube A solution of 1,2,3,4-tetrafluoro-5-nitrobenzene (1) (1.50 g, 7.69 mmol, 1.00 equiv) and NH3 in THF (3 mL) was taken in a sealed tube and stirred at RT for 16 h.
After 16 h, TLC monitoring indicated the presence of unreacted starting material and formation of the desired product.
The solvent from the reaction was removed under reduced pressure to give crude; which was purified by silica gel column chromatography (EtOAc/Hexane 1:19) to furnish compound 2 (0.200 g, 14.0percent) as yellow solid. TLC: 20percent EtOAc/Hexane (Rf: 0.45); 1H NMR (400 MHz, CDCl3): δ 7.88-7.83 (m, 1H), 6.10 (br s, 2H, Exc); LC-MS: m/z=191 (M+-1) at RT 3.14 (99.4percent purity)
Reference: [1] Patent: US2013/287686, 2013, A1, . Location in patent: Paragraph 0148; 0149
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