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[ CAS No. 2314-36-5 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 2314-36-5
Chemical Structure| 2314-36-5
Structure of 2314-36-5 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 2314-36-5 ]

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Product Citations

Product Details of [ 2314-36-5 ]

CAS No. :2314-36-5 MDL No. :MFCD00017605
Formula : C7H4Cl2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :LIYGCLJYTHRBQV-UHFFFAOYSA-N
M.W : 191.01 Pubchem ID :16839
Synonyms :

Calculated chemistry of [ 2314-36-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 43.87
TPSA : 37.3 ?2

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) : -5.68 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.48
Log Po/w (XLOGP3) : 2.52
Log Po/w (WLOGP) : 2.51
Log Po/w (MLOGP) : 1.97
Log Po/w (SILICOS-IT) : 2.79
Consensus Log Po/w : 2.25

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -2.95
Solubility : 0.215 mg/ml ; 0.00112 mol/l
Class : Soluble
Log S (Ali) : -2.95
Solubility : 0.215 mg/ml ; 0.00112 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.01
Solubility : 0.188 mg/ml ; 0.000986 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.19

Safety of [ 2314-36-5 ]

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 [ 2314-36-5 ]

* 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 [ 2314-36-5 ]

[ 2314-36-5 ] Synthesis Path-Downstream   1~12

  • 1
  • [ 103-82-2 ]
  • [ 2314-36-5 ]
  • [ 101095-25-4 ]
  • 2
  • [ 87-65-0 ]
  • [ 67-66-3 ]
  • [ 2314-36-5 ]
  • 3
  • [ 141-82-2 ]
  • [ 2314-36-5 ]
  • [ 73747-62-3 ]
  • 4
  • [ 2314-36-5 ]
  • [ 14399-63-4 ]
  • 2-cyclohex-1-enyl-3-(3,5-dichloro-4-hydroxy-phenyl)-acrylic acid [ No CAS ]
  • 5
  • [ 2314-36-5 ]
  • [ 13005-36-2 ]
  • [ 5325-40-6 ]
  • 6
  • [ 123-08-0 ]
  • [ 2314-36-5 ]
YieldReaction ConditionsOperation in experiment
55% With sulfuryl dichloride; In chloroform;Inert atmosphere; Reflux; Compound R53 (4.9 g, 40 mmol) was dissolved in 80 ml of dry chloroform, followed by argon gasProtected, heated to reflux, slowly added dropwise a solution of 20 ml of sulfonyl chloride (6.4 ml, 80 mmol) in chloroform, and then refluxed overnight. The reaction solution was spin-dried and purified on a silica gel column. Yield 4.2g (55percent).
  • 7
  • [ 2314-36-5 ]
  • [ 79-19-6 ]
  • [ 112367-64-3 ]
  • 8
  • [ 2314-36-5 ]
  • [ 103-81-1 ]
  • [ 102590-58-9 ]
  • 9
  • [ 2314-36-5 ]
  • [ 108-24-7 ]
  • [ 543-24-8 ]
  • [ 14886-17-0 ]
  • 10
  • [ 300-87-8 ]
  • [ 2314-36-5 ]
  • [ 113465-84-2 ]
  • 11
  • [ 79-46-9 ]
  • [ 22002-17-1 ]
  • [ 2314-36-5 ]
  • [ 85628-45-1 ]
  • 12
  • [ 79-46-9 ]
  • [ 56733-60-9 ]
  • [ 87-65-0 ]
  • [ 2314-36-5 ]
  • [ 85628-45-1 ]
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Technical Information

? Acidity of Phenols ? Alkyl Halide Occurrence ? Barbier Coupling Reaction ? Baylis-Hillman Reaction ? Benzylic Oxidation ? Birch Reduction ? Blanc Chloromethylation ? Bucherer-Bergs Reaction ? Chan-Lam Coupling Reaction ? Clemmensen Reduction ? Complex Metal Hydride Reductions ? Corey-Chaykovsky Reaction ? Corey-Fuchs Reaction ? Electrophilic Substitution of the Phenol Aromatic Ring ? Etherification Reaction of Phenolic Hydroxyl Group ? Fischer Indole Synthesis ? Friedel-Crafts Reaction ? General Reactivity ? Grignard Reaction ? Halogenation of Phenols ? Hantzsch Dihydropyridine Synthesis ? Henry Nitroaldol Reaction ? Hiyama Cross-Coupling Reaction ? Horner-Wadsworth-Emmons Reaction ? Hydride Reductions ? Hydrogenolysis of Benzyl Ether ? Julia-Kocienski Olefination ? Kinetics of Alkyl Halides ? Knoevenagel Condensation ? Kumada Cross-Coupling Reaction ? Leuckart-Wallach Reaction ? McMurry Coupling ? Meerwein-Ponndorf-Verley Reduction ? Mukaiyama Aldol Reaction ? Nozaki-Hiyama-Kishi Reaction ? Oxidation of Phenols ? Passerini Reaction ? Paternò-Büchi Reaction ? Pechmann Coumarin Synthesis ? Petasis Reaction ? Pictet-Spengler Tetrahydroisoquinoline Synthesis ? Preparation of Aldehydes and Ketones ? Preparation of Alkylbenzene ? Preparation of Amines ? Prins Reaction ? Reactions of Aldehydes and Ketones ? Reactions of Alkyl Halides with Reducing Metals ? Reactions of Amines ? Reactions of Benzene and Substituted Benzenes ? Reformatsky Reaction ? Reimer-Tiemann Reaction ? Schlosser Modification of the Wittig Reaction ? Schmidt Reaction ? Stetter Reaction ? Stille Coupling ? Stobbe Condensation ? Substitution and Elimination Reactions of Alkyl Halides ? Suzuki Coupling ? Tebbe Olefination ? Ugi Reaction ? Vilsmeier-Haack Reaction ? Wittig Reaction ? Wolff-Kishner Reduction
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