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[ CAS No. 3016-76-0 ] {[proInfo.proName]}

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Chemical Structure| 3016-76-0
Chemical Structure| 3016-76-0
Structure of 3016-76-0 * Storage: {[proInfo.prStorage]}
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Product Details of [ 3016-76-0 ]

CAS No. :3016-76-0 MDL No. :MFCD01321414
Formula : C19H10F6O8 Boiling Point : -
Linear Structure Formula :- InChI Key :APXJLYIVOFARRM-UHFFFAOYSA-N
M.W : 480.27 Pubchem ID :76394
Synonyms :

Calculated chemistry of [ 3016-76-0 ]

Physicochemical Properties

Num. heavy atoms : 33
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.16
Num. rotatable bonds : 8
Num. H-bond acceptors : 14.0
Num. H-bond donors : 4.0
Molar Refractivity : 93.61
TPSA : 149.2 Ų

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.4 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.69
Log Po/w (XLOGP3) : 3.98
Log Po/w (WLOGP) : 6.41
Log Po/w (MLOGP) : 3.35
Log Po/w (SILICOS-IT) : 3.32
Consensus Log Po/w : 3.55

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 1.0
Egan : 2.0
Muegge : 1.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -5.07
Solubility : 0.00412 mg/ml ; 0.00000859 mol/l
Class : Moderately soluble
Log S (Ali) : -6.81
Solubility : 0.0000736 mg/ml ; 0.000000153 mol/l
Class : Poorly soluble
Log S (SILICOS-IT) : -4.08
Solubility : 0.0404 mg/ml ; 0.0000841 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 3.0
Synthetic accessibility : 2.52

Safety of [ 3016-76-0 ]

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

Application In Synthesis of [ 3016-76-0 ]

* 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 [ 3016-76-0 ]
  • Downstream synthetic route of [ 3016-76-0 ]

[ 3016-76-0 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 65294-20-4 ]
  • [ 3016-76-0 ]
Reference: [1] Journal of Fluorine Chemistry, 2003, vol. 123, # 2, p. 221 - 225
[2] Patent: US2009/156834, 2009, A1, . Location in patent: Page/Page column 2
  • 2
  • [ 3016-76-0 ]
  • [ 1107-00-2 ]
Reference: [1] Organic Letters, 2011, vol. 13, # 5, p. 892 - 895
[2] Journal of Fluorine Chemistry, 2003, vol. 123, # 2, p. 221 - 225
[3] Patent: US2009/156834, 2009, A1, . Location in patent: Page/Page column 2-3
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