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[ CAS No. 118664-99-6 ] {[proInfo.proName]}

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Chemical Structure| 118664-99-6
Chemical Structure| 118664-99-6
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Product Details of [ 118664-99-6 ]

CAS No. :118664-99-6 MDL No. :MFCD15527686
Formula : C7H5ClFNO2 Boiling Point : -
Linear Structure Formula :- InChI Key :WZEMBGOGKOKTDW-UHFFFAOYSA-N
M.W : 189.57 Pubchem ID :11217718
Synonyms :

Calculated chemistry of [ 118664-99-6 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 45.2
TPSA : 45.82 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.44 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.69
Log Po/w (XLOGP3) : 2.84
Log Po/w (WLOGP) : 3.12
Log Po/w (MLOGP) : 3.04
Log Po/w (SILICOS-IT) : 1.2
Consensus Log Po/w : 2.38

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.11
Solubility : 0.148 mg/ml ; 0.000779 mol/l
Class : Soluble
Log S (Ali) : -3.46
Solubility : 0.0657 mg/ml ; 0.000346 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.06
Solubility : 0.164 mg/ml ; 0.000865 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.86

Safety of [ 118664-99-6 ]

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

Application In Synthesis of [ 118664-99-6 ]

* 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 [ 118664-99-6 ]
  • Downstream synthetic route of [ 118664-99-6 ]

[ 118664-99-6 ] Synthesis Path-Upstream   1~9

  • 1
  • [ 4637-24-5 ]
  • [ 118664-99-6 ]
  • [ 63762-72-1 ]
  • [ 122509-72-2 ]
Reference: [1] Journal of Medicinal Chemistry, 2009, vol. 52, # 7, p. 1853 - 1863
  • 2
  • [ 118664-99-6 ]
  • [ 122509-72-2 ]
Reference: [1] Patent: US6380238, 2002, B1,
  • 3
  • [ 118664-99-6 ]
  • [ 122509-72-2 ]
Reference: [1] Synthetic Communications, 2004, vol. 34, # 12, p. 2295 - 2300
[2] Synthetic Communications, 2004, vol. 34, # 12, p. 2295 - 2300
[3] Synthetic Communications, 2004, vol. 34, # 12, p. 2295 - 2300
[4] Bioorganic and Medicinal Chemistry Letters, 2004, vol. 14, # 9, p. 2367 - 2370
  • 4
  • [ 4637-24-5 ]
  • [ 118664-99-6 ]
  • [ 63762-72-1 ]
  • [ 122509-72-2 ]
Reference: [1] Journal of Medicinal Chemistry, 2009, vol. 52, # 7, p. 1853 - 1863
  • 5
  • [ 4637-24-5 ]
  • [ 118664-99-6 ]
  • [ 62492-46-0 ]
  • [ 122509-72-2 ]
Reference: [1] Synthetic Communications, 2004, vol. 34, # 12, p. 2295 - 2300
  • 6
  • [ 259860-00-9 ]
  • [ 118664-99-6 ]
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2004, vol. 14, # 9, p. 2367 - 2370
[2] Synthetic Communications, 2004, vol. 34, # 12, p. 2295 - 2300
  • 7
  • [ 5527-94-6 ]
  • [ 118664-99-6 ]
YieldReaction ConditionsOperation in experiment
1.31 mg at 0℃; for 0.5 h; (Step 1)
Synthesis of 1-chloro-2-fluoro-4-methyl-5-nitrobenzene
1-Chloro-2-fluoro-4-methylbenzene (1.00 g) was dissolved in TFA (10 mL).
The solution was cooled to 0° C., and then, fuming nitric acid (5.0 mL) was added dropwise thereto.
The mixture was stirred at 0° C. for 30 minutes, and then, the solution was added to an aqueous sodium bicarbonate solution and neutralized, followed by extraction with chloroform.
The extract was dried over anhydrous sodium sulfate, and the solvent was distilled off under reduced pressure.
The obtained residue was purified by silica gel chromatography (hexane/ethyl acetate) to obtain 1.31 g of the title compound as a white solid.
Reference: [1] Patent: US2017/217970, 2017, A1, . Location in patent: Paragraph 0417
  • 8
  • [ 259860-00-9 ]
  • [ 118664-99-6 ]
Reference: [1] Patent: US6380238, 2002, B1,
  • 9
  • [ 452-80-2 ]
  • [ 118664-99-6 ]
Reference: [1] Synthetic Communications, 2004, vol. 34, # 12, p. 2295 - 2300
[2] Bioorganic and Medicinal Chemistry Letters, 2004, vol. 14, # 9, p. 2367 - 2370
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