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[ CAS No. 110860-85-0 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 110860-85-0
Chemical Structure| 110860-85-0
Chemical Structure| 110860-85-0
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Quality Control of [ 110860-85-0 ]

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Product Details of [ 110860-85-0 ]

CAS No. :110860-85-0 MDL No. :MFCD14698413
Formula : C6H3Cl2F2NO Boiling Point : -
Linear Structure Formula :- InChI Key :NGRHONWFUKCIHG-UHFFFAOYSA-N
M.W : 214.00 Pubchem ID :14556197
Synonyms :

Calculated chemistry of [ 110860-85-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.17
Num. rotatable bonds : 2
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 40.85
TPSA : 22.12 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) : -5.19 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.12
Log Po/w (XLOGP3) : 3.4
Log Po/w (WLOGP) : 3.83
Log Po/w (MLOGP) : 1.67
Log Po/w (SILICOS-IT) : 3.09
Consensus Log Po/w : 2.82

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.55
Solubility : 0.0608 mg/ml ; 0.000284 mol/l
Class : Soluble
Log S (Ali) : -3.54
Solubility : 0.0612 mg/ml ; 0.000286 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.61
Solubility : 0.0524 mg/ml ; 0.000245 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.17

Safety of [ 110860-85-0 ]

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

Application In Synthesis of [ 110860-85-0 ]

* 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 [ 110860-85-0 ]

[ 110860-85-0 ] Synthesis Path-Downstream   1~3

  • 1
  • [ 75-45-6 ]
  • [ 110860-92-9 ]
  • [ 110860-85-0 ]
  • 2
  • [ 110860-92-9 ]
  • [ 110860-85-0 ]
YieldReaction ConditionsOperation in experiment
77% With sodium hydroxide; In 1,4-dioxane; water; EXAMPLE 3 5,6-dichloro-3-difluoromethoxypyridine Chlorodifluoromethane was passed at 50 C. into a mixture of 32.8 g (0.2 mol) of <strong>[110860-92-9]5,6-dichloro-3-pyridinol</strong> in 200 ml of 1,4-dioxane and 40 g (1 mol) of sodium hydroxide in 100 ml of water until starting material was no longer present. The further procedure was then carried out as described in Example 1. Yield 77% Boiling point 57-60 C./0.1 mbar
  • 3
  • [ 5930-28-9 ]
  • [ 110860-85-0 ]
  • 4-(3-chloro-5-difluoromethoxy-pyridin-2-yloxy)-3,5-dichloroaniline [ No CAS ]
YieldReaction ConditionsOperation in experiment
14.8 g (83%) With potassium carbonate; In dimethyl sulfoxide; EXAMPLE 15 4-(3-chloro-5-difluoromethoxy-2-pyridyloxy)-3,5-dichloroaniline 9.26 g (52 mmol) of <strong>[5930-28-9]3,5-dichloro-4-hydroxyaniline</strong>, 10.1 g (50 mmol) of 2,3-dichloro-5-difluoromethoxypyridine and 10.4 g of anhydrous potassium carbonate were stirred for 15 hours at 105° C. under argon in 50 ml of anhydrous dimethyl sulfoxide. The dimethyl sulfoxide was then removed by distillation, and the residue was taken up in 100 ml of ether, washed twice with 30 ml of 5percent strength potassium carbonate solution and with water until neutral and concentrated by evaporation. Yield 14.8 g (83percent) Crude product, dark oil
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