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[ CAS No. 117482-84-5 ] {[proInfo.proName]}

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Chemical Structure| 117482-84-5
Chemical Structure| 117482-84-5
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Product Details of [ 117482-84-5 ]

CAS No. :117482-84-5 MDL No. :MFCD00015431
Formula : C7H3ClFN Boiling Point : -
Linear Structure Formula :- InChI Key :VAHXXQJJZKBZDX-UHFFFAOYSA-N
M.W : 155.56 Pubchem ID :145525
Synonyms :

Calculated chemistry of [ 117482-84-5 ]

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 36.12
TPSA : 23.79 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) : -5.5 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.77
Log Po/w (XLOGP3) : 2.46
Log Po/w (WLOGP) : 2.77
Log Po/w (MLOGP) : 2.48
Log Po/w (SILICOS-IT) : 2.86
Consensus Log Po/w : 2.47

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -2.8
Solubility : 0.248 mg/ml ; 0.00159 mol/l
Class : Soluble
Log S (Ali) : -2.6
Solubility : 0.388 mg/ml ; 0.00249 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.36
Solubility : 0.0673 mg/ml ; 0.000433 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.68

Safety of [ 117482-84-5 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302+H312+H332-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 117482-84-5 ]

* 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 [ 117482-84-5 ]
  • Downstream synthetic route of [ 117482-84-5 ]

[ 117482-84-5 ] Synthesis Path-Upstream   1~8

  • 1
  • [ 117482-84-5 ]
  • [ 213598-07-3 ]
Reference: [1] Patent: WO2017/4608, 2017, A1,
[2] Patent: WO2017/4609, 2017, A1,
  • 2
  • [ 6574-99-8 ]
  • [ 117482-84-5 ]
YieldReaction ConditionsOperation in experiment
92% With potassium fluoride In water; dimethyl sulfoxide Example 2
Inventive Preparation of 3-chloro-4-fluorobenzonitrile
172 g of 3,4-dichlorobenzonitrile, 200 g of dimethylsulfoxide, 69.6 g of potassium fluoride, and 3.95 g of (N,N-dimethylimidazolidino)tris-(diethylamino)phosphazenium chloride were placed in a 1 liter four-neck flask equipped with anchor stirrer, thermometer, and reflux condenser with bubble counter.
The mixture was then heated with stirring to 170° C. and this temperature was maintained for 6 hours.
The mixture was then cooled to room temperature, water was added to the reaction mixture in a volumetric ratio of 1:1, and the 3-chloro-4-fluorobenzonitrile that precipitated was isolated by filtration, washing, and drying.
3-Chloro-4-fluorobenzo-nitrile was obtained in a yield of 92percent of theory.
Reference: [1] Patent: US2003/36667, 2003, A1,
  • 3
  • [ 6574-99-8 ]
  • [ 117482-84-5 ]
Reference: [1] Journal of Organic Chemistry, 2017, vol. 82, # 10, p. 5020 - 5026
[2] Angewandte Chemie - International Edition, 2006, vol. 45, # 17, p. 2720 - 2725
[3] Patent: CN103539699, 2017, B, . Location in patent: Paragraph 0040-0043
  • 4
  • [ 705-79-3 ]
  • [ 117482-84-5 ]
Reference: [1] Advanced Synthesis and Catalysis, 2014, vol. 356, # 8, p. 1697 - 1702
  • 5
  • [ 34328-61-5 ]
  • [ 117482-84-5 ]
Reference: [1] Chinese Chemical Letters, 2010, vol. 21, # 9, p. 1025 - 1028
[2] Synthetic Communications, 2010, vol. 40, # 22, p. 3384 - 3389
  • 6
  • [ 6574-99-8 ]
  • [ 64248-62-0 ]
  • [ 117482-84-5 ]
Reference: [1] Journal of Fluorine Chemistry, 1991, vol. 52, # 3, p. 341 - 351
[2] Journal of Fluorine Chemistry, 1991, vol. 52, # 3, p. 341 - 351
  • 7
  • [ 1123-98-4 ]
  • [ 117482-84-5 ]
  • [ 4846-47-3 ]
Reference: [1] Chemical Communications, 2016, vol. 52, # 76, p. 11390 - 11393
  • 8
  • [ 67-56-1 ]
  • [ 117482-84-5 ]
  • [ 102151-33-7 ]
Reference: [1] Journal of Medicinal Chemistry, 1997, vol. 40, # 11, p. 1634 - 1647
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