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[ CAS No. 96568-04-6 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 96568-04-6
Chemical Structure| 96568-04-6
Structure of 96568-04-6 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 96568-04-6 ]

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Product Details of [ 96568-04-6 ]

CAS No. :96568-04-6 MDL No. :MFCD00799535
Formula : C10H8Cl2FNO3 Boiling Point : -
Linear Structure Formula :- InChI Key :IEUHWNLWVMLHHC-UHFFFAOYSA-N
M.W : 280.08 Pubchem ID :2733708
Synonyms :

Calculated chemistry of [ 96568-04-6 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 17
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.3
Num. rotatable bonds : 5
Num. H-bond acceptors : 5.0
Num. H-bond donors : 0.0
Molar Refractivity : 60.12
TPSA : 56.26 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.91 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.02
Log Po/w (XLOGP3) : 2.95
Log Po/w (WLOGP) : 3.08
Log Po/w (MLOGP) : 1.59
Log Po/w (SILICOS-IT) : 3.56
Consensus Log Po/w : 2.64

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.37
Solubility : 0.121 mg/ml ; 0.00043 mol/l
Class : Soluble
Log S (Ali) : -3.79
Solubility : 0.045 mg/ml ; 0.000161 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.37
Solubility : 0.012 mg/ml ; 0.0000429 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.26

Safety of [ 96568-04-6 ]

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 [ 96568-04-6 ]

* 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.

  • Downstream synthetic route of [ 96568-04-6 ]

[ 96568-04-6 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 96568-04-6 ]
  • [ 122-51-0 ]
  • [ 14678-05-8 ]
  • (Z)-2-(2,6-Dichloro-5-fluoro-pyridine-3-carbonyl)-3-(isoxazol-5-ylamino)-acrylic acid ethyl ester [ No CAS ]
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Technical Information

• Acyl Group Substitution • Alkyl Halide Occurrence • Baeyer-Villiger Oxidation • Barbier Coupling Reaction • Baylis-Hillman Reaction • Bouveault-Blanc Reduction • Bucherer-Bergs Reaction • Catalytic Hydrogenation • Clemmensen Reduction • Complex Metal Hydride Reductions • Corey-Bakshi-Shibata (CBS) Reduction • Corey-Chaykovsky Reaction • Ester Cleavage • Fischer Indole Synthesis • General Reactivity • Grignard Reaction • Henry Nitroaldol Reaction • Hiyama Cross-Coupling Reaction • Horner-Wadsworth-Emmons Reaction • Hydride Reductions • Kinetics of Alkyl Halides • Kumada Cross-Coupling Reaction • Lawesson's Reagent • Leuckart-Wallach Reaction • McMurry Coupling • Meerwein-Ponndorf-Verley Reduction • Passerini Reaction • Paternò-Büchi Reaction • Petasis Reaction • Peterson Olefination • Pictet-Spengler Tetrahydroisoquinoline Synthesis • Preparation of Aldehydes and Ketones • Preparation of Amines • Prins Reaction • Reactions of Aldehydes and Ketones • Reactions of Alkyl Halides with Reducing Metals • Reactions of Amines • Reactions with Organometallic Reagents • Reformatsky Reaction • Robinson Annulation • Schlosser Modification of the Wittig Reaction • Schmidt Reaction • Specialized Acylation Reagents-Carbodiimides and Related Reagents • Specialized Acylation Reagents-Ketenes • Stille Coupling • Stobbe Condensation • Substitution and Elimination Reactions of Alkyl Halides • Suzuki Coupling • Tebbe Olefination • Ugi Reaction • Wittig Reaction • Wolff-Kishner Reduction
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