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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   1~14

  • 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 ]
  • 13
  • [ 22002-17-1 ]
  • [ 2314-36-5 ]
YieldReaction ConditionsOperation in experiment
22% With 2,3-dicyano-5,6-dichloro-p-benzoquinone; In 1,4-dioxane; at 20℃; 2,6-Dichloro-4-hydroxymethylphenol (3.56 g, 18.4 mmol) was dissolved in dioxane, and DDQ (4.19 g, 18.4 mmol) was added. The reaction mixture was stirred at rt overnight. The solvents were removed under reduced pressure. The residue was diluted with CH2CI2, and the mixture was filtered. The filtrate was dried over MgSO4, filtered, and the solvents were removed under reduced pressure. Crystallization from EtOAc yielded the title compound (0.77g, 22percent). LC-MS: tR = 0.82 min.
22% With 2,3-dicyano-5,6-dichloro-p-benzoquinone; In 1,4-dioxane; at 20℃; 2,6-Dichloro-4-hydroxymethylphenol (3.56 g, 18.4 mmol) was dissolved in dioxane, and DDQ (4.19 g, 18.4 mmol) was added. The reaction mixture was stirred at rt overnight. The solvents were removed under reduced pressure. The residue was diluted with CH2Cl2, and the mixture was filtered. The filtrate was dried over MgSO4, filtered, and the solvents were removed under reduced pressure. Crystallization from EtOAc yielded the title compound (0.77 g, 22percent). LC-MS: tR=0.82 min.
22% With 2,3-dicyano-5,6-dichloro-p-benzoquinone; In 1,4-dioxane; at 20℃; 2,6-Dichloro-4-hydroxymethylphenol (3.56 g, 18.4 mmol) was dissolved in dioxane, and DDQ (4.19 g, 18.4 mmol) was added. The reaction mixture was stirred at rt overnight. The solvents were removed under reduced pressure. The residue was diluted with CHaCk, and the mixture was filtered. The filtrate was dried over MgSO4, filtered, and the solvents were removed under reduced pressure. Crystallization from EtOAc yielded the title compound (0.77g, 22percent). LC-MS: tR = 0.82 min.
22% With 2,3-dicyano-5,6-dichloro-p-benzoquinone; In 1,4-dioxane; at 20℃; 2,6-Dichloro-4-hydroxymethylphenol (3.56 g, 18.4 mmol) was dissolved in dioxane, and DDQ (4.19 g, 18.4 mmol) was added. The reaction mixture was stirred at rt overnight. The solvents were removed under reduced pressure. The residue was diluted with CH2Cl2, and the mixture was filtered. The filtrate was dried over MgSO4, filtered, and the solvents were removed under reduced pressure. Crystallization from EtOAc yielded the title compound (0.77 g, 22percent). LC-MS: tR = 0.82 min.

  • 14
  • [ 2314-36-5 ]
  • [ 98033-85-3 ]
  • [ 124811-92-3 ]
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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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