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[ CAS No. 6574-97-6 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 6574-97-6
Chemical Structure| 6574-97-6
Chemical Structure| 6574-97-6
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Product Details of [ 6574-97-6 ]

CAS No. :6574-97-6 MDL No. :MFCD00016372
Formula : C7H3Cl2N Boiling Point : -
Linear Structure Formula :- InChI Key :OHDYZVVLNPXKDX-UHFFFAOYSA-N
M.W : 172.01 Pubchem ID :736567
Synonyms :

Calculated chemistry of [ 6574-97-6 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 41.18
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) : -5.29 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.84
Log Po/w (XLOGP3) : 2.9
Log Po/w (WLOGP) : 2.87
Log Po/w (MLOGP) : 2.63
Log Po/w (SILICOS-IT) : 3.08
Consensus Log Po/w : 2.66

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.18
Solubility : 0.114 mg/ml ; 0.000665 mol/l
Class : Soluble
Log S (Ali) : -3.06
Solubility : 0.15 mg/ml ; 0.000871 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.71
Solubility : 0.0335 mg/ml ; 0.000195 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.58

Safety of [ 6574-97-6 ]

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 [ 6574-97-6 ]

* 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 [ 6574-97-6 ]
  • Downstream synthetic route of [ 6574-97-6 ]

[ 6574-97-6 ] Synthesis Path-Upstream   1~14

  • 1
  • [ 4414-54-4 ]
  • [ 6574-97-6 ]
YieldReaction ConditionsOperation in experiment
72% With Nonafluorobutanesulfonyl fluoride; 1,8-diazabicyclo[5.4.0]undec-7-ene In dichloromethane at 20℃; for 0.166667 h; General procedure: at room temperature, n-C4F9SO2F (20.0mmol, 2.0equiv.) was slowly dropped via syringe into a solution of substrate 1a (10.0mmol) and 1,8-diazabicyclo[5.4.0]undec-7-ene (DBU, 50.0mmol, 5.0equiv.) in CH2Cl2 (20mL). The resulting solution was stirred at this temperature for 10min. Evaporation under vacuum to remove volatile components offered residue which was purified through silica gel column chromatography (eluted with a mixture of petroleum ether and ethyl acetate), generating nitrile 2a in 95percent yield.
Reference: [1] Tetrahedron Letters, 2010, vol. 51, # 14, p. 1826 - 1831
[2] Chinese Chemical Letters, 2016, vol. 27, # 1, p. 96 - 98
  • 2
  • [ 5980-24-5 ]
  • [ 6574-97-6 ]
Reference: [1] Patent: US5597823, 1997, A,
[2] Journal of Medicinal Chemistry, 2000, vol. 43, # 8, p. 1586 - 1603
  • 3
  • [ 6334-18-5 ]
  • [ 6574-97-6 ]
Reference: [1] Biochemical Pharmacology, 2015, vol. 96, # 2, p. 93 - 106
  • 4
  • [ 544-92-3 ]
  • [ 608-27-5 ]
  • [ 6574-97-6 ]
Reference: [1] Patent: US6639072, 2003, B1, . Location in patent: Page/Page column 7
  • 5
  • [ 151-50-8 ]
  • [ 608-27-5 ]
  • [ 6574-97-6 ]
Reference: [1] Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1984, # 3, p. 385 - 390
[2] Pesticide Science, 1994, vol. 41, # 2, p. 139 - 148
  • 6
  • [ 50-45-3 ]
  • [ 6574-97-6 ]
Reference: [1] Journal of Medicinal Chemistry, 2000, vol. 43, # 8, p. 1586 - 1603
  • 7
  • [ 2905-60-4 ]
  • [ 6574-97-6 ]
Reference: [1] Journal of Medicinal Chemistry, 2000, vol. 43, # 8, p. 1586 - 1603
  • 8
  • [ 32768-54-0 ]
  • [ 6574-97-6 ]
Reference: [1] Catalysis Today, 2010, vol. 157, # 1-4, p. 275 - 279
  • 9
  • [ 84-58-2 ]
  • [ 6574-97-6 ]
Reference: [1] Journal of Organometallic Chemistry, 1989, vol. 364, p. 217 - 230
  • 10
  • [ 6574-97-6 ]
  • [ 75-16-1 ]
  • [ 56041-57-7 ]
Reference: [1] Journal of medicinal chemistry, 1973, vol. 16, # 2, p. 101 - 106
  • 11
  • [ 917-64-6 ]
  • [ 6574-97-6 ]
  • [ 56041-57-7 ]
Reference: [1] Roczniki Chemii, 1975, vol. 49, p. 143 - 150
  • 12
  • [ 6574-97-6 ]
  • [ 85070-48-0 ]
Reference: [1] Patent: CN104529729, 2016, B,
  • 13
  • [ 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
  • 14
  • [ 6574-97-6 ]
  • [ 161957-55-7 ]
Reference: [1] Patent: CN104529729, 2016, B,
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