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[ CAS No. 84937-82-6 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 84937-82-6
Chemical Structure| 84937-82-6
Chemical Structure| 84937-82-6
Structure of 84937-82-6 * Storage: {[proInfo.prStorage]}
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Product Details of [ 84937-82-6 ]

CAS No. :84937-82-6 MDL No. :MFCD10566175
Formula : C9H8F2O3 Boiling Point : -
Linear Structure Formula :- InChI Key :JUYBUWPEAIKESH-UHFFFAOYSA-N
M.W : 202.16 Pubchem ID :598880
Synonyms :

Calculated chemistry of [ 84937-82-6 ]

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.22
Num. rotatable bonds : 3
Num. H-bond acceptors : 5.0
Num. H-bond donors : 0.0
Molar Refractivity : 44.13
TPSA : 35.53 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) : -6.16 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.27
Log Po/w (XLOGP3) : 1.93
Log Po/w (WLOGP) : 2.6
Log Po/w (MLOGP) : 2.48
Log Po/w (SILICOS-IT) : 2.57
Consensus Log Po/w : 2.37

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.43
Solubility : 0.754 mg/ml ; 0.00373 mol/l
Class : Soluble
Log S (Ali) : -2.3
Solubility : 1.01 mg/ml ; 0.00501 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.17
Solubility : 0.138 mg/ml ; 0.000684 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 84937-82-6 ]

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 [ 84937-82-6 ]

* 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 [ 84937-82-6 ]
  • Downstream synthetic route of [ 84937-82-6 ]

[ 84937-82-6 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 123843-65-2 ]
  • [ 84937-82-6 ]
Reference: [1] Patent: US6149990, 2000, A,
  • 2
  • [ 67-56-1 ]
  • [ 79538-28-6 ]
  • [ 84937-82-6 ]
Reference: [1] Journal of Organic Chemistry, 1985, vol. 50, # 3, p. 408 - 410
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