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[ CAS No. 41860-64-4 ] {[proInfo.proName]}

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Chemical Structure| 41860-64-4
Chemical Structure| 41860-64-4
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Product Details of [ 41860-64-4 ]

CAS No. :41860-64-4 MDL No. :MFCD16658618
Formula : C6H3FINO2 Boiling Point : -
Linear Structure Formula :- InChI Key :QKROTSNREAHREK-UHFFFAOYSA-N
M.W : 267.00 Pubchem ID :19361948
Synonyms :

Calculated chemistry of [ 41860-64-4 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 47.94
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) : -6.15 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.62
Log Po/w (XLOGP3) : 2.5
Log Po/w (WLOGP) : 2.76
Log Po/w (MLOGP) : 3.04
Log Po/w (SILICOS-IT) : 1.09
Consensus Log Po/w : 2.2

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.41
Solubility : 0.104 mg/ml ; 0.000391 mol/l
Class : Soluble
Log S (Ali) : -3.11
Solubility : 0.208 mg/ml ; 0.00078 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.01
Solubility : 0.262 mg/ml ; 0.000982 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 3.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.24

Safety of [ 41860-64-4 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338-P310 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 41860-64-4 ]

* 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 [ 41860-64-4 ]
  • Downstream synthetic route of [ 41860-64-4 ]

[ 41860-64-4 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 2369-11-1 ]
  • [ 41860-64-4 ]
YieldReaction ConditionsOperation in experiment
83% With hydrogenchloride; potassium iodide; sodium nitrite In water at 0 - 20℃; for 3 h; To a solution of 5-fluoro-2-nitroaniline (70.0 g, 448 mmol) in HCl (350 mL, 37percent in water) at 0° C. was added sodium nitrite (32.2 g, 469 mmol, in 100 mL water) dropwise. The mixture was stirred for 1 h at which time, potassium iodide (82.0 g, 490 mmol, in 100 mL H2O) was added dropwise. The mixture was stirred at rt for 2 h and then extracted with EtOAc. The organic layer was washed with brine, dried (MgSO4) and purified by flash chromatography to provide the title compound (98.6 g, 368 mmol, 83percent). 1H NMR (400 MHz, CDCl3) δ ppm 7.15-7.23 (m, 1H), 7.75 (dd, J=3.50Hz, J=7.60Hz, 1H), 7.97 (dd, J=1.6 Hz, J=8.8 Hz, 1H).
Reference: [1] Patent: US2008/300242, 2008, A1, . Location in patent: Page/Page column 63
[2] Organic Letters, 2010, vol. 12, # 8, p. 1696 - 1699
  • 2
  • [ 320-98-9 ]
  • [ 41860-64-4 ]
YieldReaction ConditionsOperation in experiment
59% With copper(l) iodide; 1,10-Phenanthroline; oxygen; sodium iodide In dimethyl sulfoxide at 160℃; for 24 h; Schlenk technique Silak reaction tube equipped with a magnetic stirrer was added11.4 mg of copper iodide,5.9 mg of 1,10-phenanthroline, 37 mg of 2-nitro-5-fluorobenzoic acid,36 mg of sodium iodide and 4 mL of dimethylsulfoxide.The reaction was heated at 160 ° C for 24 hours in the presence of oxygen.After the reaction was completed, distilled water was added to quench the reaction,Extraction with ethyl acetate 3 times, each time 10mL,The combined organic phases are concentrated,31.5 mg of 2-nitro-5-fluoroiodobenzene was obtained,The yield is 59percent.
Reference: [1] Journal of Organic Chemistry, 2016, vol. 81, # 7, p. 2794 - 2803
[2] Patent: CN107325002, 2017, A, . Location in patent: Paragraph 0079
  • 3
  • [ 1121-86-4 ]
  • [ 41860-64-4 ]
  • [ 38636-12-3 ]
Reference: [1] Heterocycles, 1987, vol. 26, # 9, p. 2433 - 2442
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