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[ CAS No. 1306605-84-4 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 1306605-84-4
Chemical Structure| 1306605-84-4
Chemical Structure| 1306605-84-4
Structure of 1306605-84-4 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1306605-84-4 ]

CAS No. :1306605-84-4 MDL No. :MFCD18838714
Formula : C10H6FNO2 Boiling Point : -
Linear Structure Formula :- InChI Key :CXRXPNAPTFDRBN-UHFFFAOYSA-N
M.W :191.16 Pubchem ID :54593005
Synonyms :

Calculated chemistry of [ 1306605-84-4 ]

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 48.66
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) : -6.17 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.23
Log Po/w (XLOGP3) : 1.82
Log Po/w (WLOGP) : 2.49
Log Po/w (MLOGP) : 1.76
Log Po/w (SILICOS-IT) : 2.21
Consensus Log Po/w : 1.9

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.85

Water Solubility

Log S (ESOL) : -2.63
Solubility : 0.444 mg/ml ; 0.00232 mol/l
Class : Soluble
Log S (Ali) : -2.49
Solubility : 0.613 mg/ml ; 0.00321 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.36
Solubility : 0.0842 mg/ml ; 0.000441 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.32

Safety of [ 1306605-84-4 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P280-P301+P312-P302+P352-P305+P351+P338 UN#:
Hazard Statements:H302-H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 1306605-84-4 ]

* 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 [ 1306605-84-4 ]

[ 1306605-84-4 ] Synthesis Path-Downstream   1~3

  • 1
  • [ 1306605-84-4 ]
  • [ 1442660-39-0 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: dicyclohexyl-carbodiimide; dmap / dichloromethane / Inert atmosphere 2: Wilkinson's catalyst / 5,5-dimethyl-1,3-cyclohexadiene / 15 h / 130 °C / Inert atmosphere
  • 2
  • [ 1306605-84-4 ]
  • [ 108-95-2 ]
  • [ 1442660-28-7 ]
YieldReaction ConditionsOperation in experiment
75% With dmap; dicyclohexyl-carbodiimide In dichloromethane Inert atmosphere;
  • 3
  • [ 446-08-2 ]
  • [ 56-81-5 ]
  • [ 1306605-84-4 ]
YieldReaction ConditionsOperation in experiment
With sulfuric acid; nitrobenzene for 7h; Reflux; Inert atmosphere;
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