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[ CAS No. 94087-40-8 ] {[proInfo.proName]}

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Chemical Structure| 94087-40-8
Chemical Structure| 94087-40-8
Structure of 94087-40-8 * Storage: {[proInfo.prStorage]}
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Product Details of [ 94087-40-8 ]

CAS No. :94087-40-8 MDL No. :MFCD00042206
Formula : C7H3ClFN Boiling Point : -
Linear Structure Formula :- InChI Key :CHKLNKWJIDQKFV-UHFFFAOYSA-N
M.W : 155.56 Pubchem ID :523100
Synonyms :

Calculated chemistry of [ 94087-40-8 ]

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) : -5.57 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.74
Log Po/w (XLOGP3) : 2.37
Log Po/w (WLOGP) : 2.77
Log Po/w (MLOGP) : 2.48
Log Po/w (SILICOS-IT) : 2.86
Consensus Log Po/w : 2.45

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.74
Solubility : 0.282 mg/ml ; 0.00181 mol/l
Class : Soluble
Log S (Ali) : -2.51
Solubility : 0.481 mg/ml ; 0.00309 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 : 1.61

Safety of [ 94087-40-8 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280 UN#:N/A
Hazard Statements:H312+H332 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 94087-40-8 ]

* 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 [ 94087-40-8 ]
  • Downstream synthetic route of [ 94087-40-8 ]

[ 94087-40-8 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 94087-40-8 ]
  • [ 85070-48-0 ]
Reference: [1] Patent: CN104529729, 2016, B,
  • 2
  • [ 6574-97-6 ]
  • [ 94087-40-8 ]
YieldReaction ConditionsOperation in experiment
90% With potassium fluoride; tetramethlyammonium chloride In sulfolane at 210℃; for 8 h; Inert atmosphere Take dried 2L flask was refluxed for four devices, under nitrogen, into sulfolane 1200g, 280g of potassium fluoride, tetramethylammonium chloride 50g, 2,3- dichlorobenzonitrile 688g, open stirring slowly raised to 210 reaction was incubated 8h, the control sample, the end of the reaction raw material ≤1percent.The reaction solution was added to a short column distillation, to give 2-fluoro-3-chlorobenzonitrile 560g, content ≥99percent, yield 90percent.
Reference: [1] Patent: CN104529729, 2016, B, . Location in patent: Paragraph 0025; 0026
[2] Angewandte Chemie - International Edition, 2006, vol. 45, # 17, p. 2720 - 2725
  • 3
  • [ 94087-40-8 ]
  • [ 161957-55-7 ]
YieldReaction ConditionsOperation in experiment
93.5% With sulfuric acid; acetic acid In water at 155℃; for 5 h; 3L bottle take four reflux means of 2-fluoro-3-chlorobenzonitrile 437g, water 500g, concentrated sulfuric acid, 1248g, acetic acid 21g, slowly warmed to reflux and reflux temperature of about 155 , heat the reaction 5h, the control sample, the raw material ≤1percent, the reaction was stopped, cooled to 50 , dropping water 750g, stirred for 1h and then cooled to 10 , filtration, the filter cake with the amount of water rinsed, drained, dried was 458.5g, content ≥99percent, yield 93.5percent.
Reference: [1] Patent: CN104529729, 2016, B, . Location in patent: Paragraph 0059; 0060
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