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[ CAS No. 19064-18-7 ] {[proInfo.proName]}

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Chemical Structure| 19064-18-7
Chemical Structure| 19064-18-7
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Product Details of [ 19064-18-7 ]

CAS No. :19064-18-7 MDL No. :MFCD00004603
Formula : C7H6F2O Boiling Point : -
Linear Structure Formula :- InChI Key :LVICICZQETYOGS-UHFFFAOYSA-N
M.W : 144.12 Pubchem ID :87921
Synonyms :

Calculated chemistry of [ 19064-18-7 ]

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 32.49
TPSA : 20.23 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) : -6.38 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.79
Log Po/w (XLOGP3) : 1.12
Log Po/w (WLOGP) : 2.15
Log Po/w (MLOGP) : 2.41
Log Po/w (SILICOS-IT) : 2.52
Consensus Log Po/w : 1.99

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.82
Solubility : 2.2 mg/ml ; 0.0152 mol/l
Class : Very soluble
Log S (Ali) : -1.14
Solubility : 10.5 mg/ml ; 0.0727 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.76
Solubility : 0.249 mg/ml ; 0.00173 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 19064-18-7 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P305+P351+P338 UN#:N/A
Hazard Statements:H227-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 19064-18-7 ]

* 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 [ 19064-18-7 ]
  • Downstream synthetic route of [ 19064-18-7 ]

[ 19064-18-7 ] Synthesis Path-Upstream   1~8

  • 1
  • [ 19064-18-7 ]
  • [ 437-81-0 ]
Reference: [1] RSC Advances, 2014, vol. 4, # 90, p. 48777 - 48782
[2] Chinese Journal of Chemistry, 2014, vol. 32, # 2, p. 117 - 122
  • 2
  • [ 19064-18-7 ]
  • [ 105-56-6 ]
  • [ 437-81-0 ]
  • [ 790227-40-6 ]
Reference: [1] ChemCatChem, 2016, vol. 8, # 5, p. 929 - 937
  • 3
  • [ 19064-18-7 ]
  • [ 697-73-4 ]
Reference: [1] Green Chemistry, 2016, vol. 18, # 18, p. 4947 - 4953
[2] Organic Process Research and Development, 2016, vol. 20, # 2, p. 568 - 573
  • 4
  • [ 437-81-0 ]
  • [ 19064-18-7 ]
Reference: [1] Journal of Medicinal Chemistry, 1968, vol. 11, # 4, p. 814 - 819
[2] Bioorganic and Medicinal Chemistry Letters, 2013, vol. 23, # 4, p. 1110 - 1113
  • 5
  • [ 372-18-9 ]
  • [ 19064-18-7 ]
Reference: [1] Journal of Medicinal Chemistry, 1968, vol. 11, # 4, p. 814 - 819
  • 6
  • [ 66464-26-4 ]
  • [ 19064-18-7 ]
Reference: [1] Tetrahedron Letters, 1993, vol. 34, # 31, p. 4893 - 4896
  • 7
  • [ 19064-18-7 ]
  • [ 654-01-3 ]
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2013, vol. 23, # 4, p. 1110 - 1113
  • 8
  • [ 19064-18-7 ]
  • [ 217448-86-7 ]
Reference: [1] Green Chemistry, 2016, vol. 18, # 18, p. 4947 - 4953
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