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[ CAS No. 4864-01-1 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 4864-01-1
Chemical Structure| 4864-01-1
Chemical Structure| 4864-01-1
Structure of 4864-01-1 * Storage: {[proInfo.prStorage]}
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Product Details of [ 4864-01-1 ]

CAS No. :4864-01-1 MDL No. :MFCD01862091
Formula : C9H7F3O3 Boiling Point : -
Linear Structure Formula :- InChI Key :NAKZCKOHULJEID-UHFFFAOYSA-N
M.W :220.15 Pubchem ID :13585909
Synonyms :

Calculated chemistry of [ 4864-01-1 ]

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.22
Num. rotatable bonds : 3
Num. H-bond acceptors : 6.0
Num. H-bond donors : 1.0
Molar Refractivity : 44.9
TPSA : 46.53 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) : -5.89 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.56
Log Po/w (XLOGP3) : 2.47
Log Po/w (WLOGP) : 3.56
Log Po/w (MLOGP) : 2.36
Log Po/w (SILICOS-IT) : 2.29
Consensus Log Po/w : 2.45

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.86
Solubility : 0.305 mg/ml ; 0.00138 mol/l
Class : Soluble
Log S (Ali) : -3.09
Solubility : 0.178 mg/ml ; 0.00081 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.79
Solubility : 0.355 mg/ml ; 0.00161 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.62

Safety of [ 4864-01-1 ]

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 [ 4864-01-1 ]

* 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 [ 4864-01-1 ]
  • Downstream synthetic route of [ 4864-01-1 ]

[ 4864-01-1 ] Synthesis Path-Upstream   1~5

  • 1
  • [ 124-38-9 ]
  • [ 402-52-8 ]
  • [ 4864-01-1 ]
Reference: [1] Patent: WO2011/25982, 2011, A2, . Location in patent: Page/Page column 145
  • 2
  • [ 124-38-9 ]
  • [ 402-10-8 ]
  • [ 1068-55-9 ]
  • [ 4864-01-1 ]
  • [ 79-31-2 ]
Reference: [1] Patent: US2007/88070, 2007, A1, . Location in patent: Page/Page column 17
  • 3
  • [ 328-87-0 ]
  • [ 4864-01-1 ]
Reference: [1] Patent: US3953595, 1976, A,
  • 4
  • [ 402-45-9 ]
  • [ 4864-01-1 ]
Reference: [1] Patent: WO2011/25982, 2011, A2,
  • 5
  • [ 4864-01-1 ]
  • [ 79427-88-6 ]
Reference: [1] Patent: WO2011/38572, 2011, A1, . Location in patent: Page/Page column 82
[2] Patent: WO2015/8230, 2015, A1, . Location in patent: Page/Page column 192
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