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[ CAS No. 505084-59-3 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 505084-59-3
Chemical Structure| 505084-59-3
Chemical Structure| 505084-59-3
Structure of 505084-59-3 * Storage: {[proInfo.prStorage]}
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Product Details of [ 505084-59-3 ]

CAS No. :505084-59-3 MDL No. :MFCD08741353
Formula : C7H3ClF3NO2 Boiling Point : -
Linear Structure Formula :- InChI Key :RMSKYTKOFDQVEL-UHFFFAOYSA-N
M.W : 225.55 Pubchem ID :12140227
Synonyms :

Calculated chemistry of [ 505084-59-3 ]

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 2
Num. H-bond acceptors : 6.0
Num. H-bond donors : 1.0
Molar Refractivity : 41.21
TPSA : 50.19 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) : -6.1 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.08
Log Po/w (XLOGP3) : 2.22
Log Po/w (WLOGP) : 3.6
Log Po/w (MLOGP) : 0.56
Log Po/w (SILICOS-IT) : 2.45
Consensus Log Po/w : 1.98

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.82
Solubility : 0.34 mg/ml ; 0.00151 mol/l
Class : Soluble
Log S (Ali) : -2.91
Solubility : 0.278 mg/ml ; 0.00123 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.91
Solubility : 0.278 mg/ml ; 0.00123 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.94

Safety of [ 505084-59-3 ]

Signal Word:Warning Class:
Precautionary Statements:P280-P305+P351+P338 UN#:
Hazard Statements:H317-H319 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 505084-59-3 ]

* 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 [ 505084-59-3 ]
  • Downstream synthetic route of [ 505084-59-3 ]

[ 505084-59-3 ] Synthesis Path-Upstream   1~7

  • 1
  • [ 505084-59-3 ]
  • [ 131747-40-5 ]
Reference: [1] European Journal of Organic Chemistry, 2003, # 8, p. 1559 - 1568
  • 2
  • [ 124-38-9 ]
  • [ 505084-56-0 ]
  • [ 505084-59-3 ]
Reference: [1] European Journal of Organic Chemistry, 2003, # 8, p. 1559 - 1568
[2] Journal of Fluorine Chemistry, 2002, vol. 117, # 2, p. 167 - 172
  • 3
  • [ 124-38-9 ]
  • [ 52334-81-3 ]
  • [ 505084-59-3 ]
  • [ 505084-58-2 ]
Reference: [1] European Journal of Organic Chemistry, 2004, # 18, p. 3793 - 3798
  • 4
  • [ 52334-81-3 ]
  • [ 505084-59-3 ]
Reference: [1] European Journal of Organic Chemistry, 2003, # 8, p. 1559 - 1568
  • 5
  • [ 505084-55-9 ]
  • [ 505084-59-3 ]
Reference: [1] European Journal of Organic Chemistry, 2003, # 8, p. 1559 - 1568
  • 6
  • [ 124-38-9 ]
  • [ 52334-81-3 ]
  • [ 505084-59-3 ]
  • [ 505084-58-2 ]
Reference: [1] European Journal of Organic Chemistry, 2004, # 18, p. 3793 - 3798
  • 7
  • [ 505084-59-3 ]
  • [ 624734-22-1 ]
Reference: [1] Patent: WO2017/133667, 2017, A1,
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