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[ CAS No. 514798-17-5 ]

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3d Animation Molecule Structure of 514798-17-5
Chemical Structure| 514798-17-5
Chemical Structure| 514798-17-5
Structure of 514798-17-5 * Storage: {[proInfo.prStorage]}
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Product Details of [ 514798-17-5 ]

CAS No. :514798-17-5 MDL No. :MFCD18256604
Formula : C6H2BrClFNO2 Boiling Point : -
Linear Structure Formula :- InChI Key :BCHIHNFJSXHACA-UHFFFAOYSA-N
M.W :254.44 Pubchem ID :11076007
Synonyms :

Calculated chemistry of [ 514798-17-5 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 43.86
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) : -6.11 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.42
Log Po/w (XLOGP3) : 2.46
Log Po/w (WLOGP) : 2.75
Log Po/w (MLOGP) : 0.67
Log Po/w (SILICOS-IT) : 2.53
Consensus Log Po/w : 1.97

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.27
Solubility : 0.136 mg/ml ; 0.000535 mol/l
Class : Soluble
Log S (Ali) : -3.16
Solubility : 0.177 mg/ml ; 0.000695 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.15
Solubility : 0.18 mg/ml ; 0.000706 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.04

Safety of [ 514798-17-5 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 514798-17-5 ]

* 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.

  • Downstream synthetic route of [ 514798-17-5 ]

[ 514798-17-5 ] Synthesis Path-Downstream   1~9

  • 1
  • [ 67-56-1 ]
  • [ 514798-17-5 ]
  • [ 514798-19-7 ]
  • 2
  • [ 124-38-9 ]
  • [ 514798-09-5 ]
  • [ 514798-17-5 ]
  • 3
  • [ 514798-17-5 ]
  • 3-chloro-5-fluoro-2-pyridinecarboxylic acid [ No CAS ]
  • 4
  • [ 89402-43-7 ]
  • [ 514798-17-5 ]
  • 5
  • [ 514797-97-8 ]
  • [ 514798-17-5 ]
  • 6
  • [ 514797-96-7 ]
  • [ 514798-17-5 ]
  • 7
  • [ 514798-05-1 ]
  • [ 514798-17-5 ]
  • 8
  • [ 514798-17-5 ]
  • [ 514798-20-0 ]
  • 9
  • [ 514798-17-5 ]
  • 3-chloro-5-fluoro-6-iodo-2-pyridinecarboxylic acid [ No CAS ]
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