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[ CAS No. 718-08-1 ] {[proInfo.proName]}

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Chemical Structure| 718-08-1
Chemical Structure| 718-08-1
Structure of 718-08-1 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 718-08-1 ]

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Product Details of [ 718-08-1 ]

CAS No. :718-08-1 MDL No. :MFCD03844818
Formula : C12H14O3 Boiling Point : No data available
Linear Structure Formula :- InChI Key :BOZNWXQZCYZCSH-UHFFFAOYSA-N
M.W : 206.24 Pubchem ID :225855
Synonyms :

Calculated chemistry of [ 718-08-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.33
Num. rotatable bonds : 6
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 56.93
TPSA : 43.37 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) : -5.98 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.09
Log Po/w (XLOGP3) : 2.22
Log Po/w (WLOGP) : 1.75
Log Po/w (MLOGP) : 1.89
Log Po/w (SILICOS-IT) : 2.68
Consensus Log Po/w : 2.13

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.42
Solubility : 0.789 mg/ml ; 0.00383 mol/l
Class : Soluble
Log S (Ali) : -2.77
Solubility : 0.354 mg/ml ; 0.00172 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.64
Solubility : 0.0469 mg/ml ; 0.000228 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.74

Safety of [ 718-08-1 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P305+P351+P338 UN#:
Hazard Statements:H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 718-08-1 ]

* 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 [ 718-08-1 ]

[ 718-08-1 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 718-08-1 ]
  • [ 57297-29-7 ]
  • [ 1258306-10-3 ]
  • 2
  • [ 718-08-1 ]
  • [ 26421-44-3 ]
  • ethyl (2Z,4E)-5-(2,5-dimethylthiophen-3-yl)-2-[(2,5-dimethylthiophen-3-yl)methylene]-3-oxo-4-phenylpent-4-enoate [ No CAS ]
YieldReaction ConditionsOperation in experiment
31% With piperidine; acetic acid; In benzene;Reflux; Dean-Stark; General procedure: A solution of keto ester 5a-e (2 mmol) in anhydrous benzene (10 ml) was treated with the corresponding aldehyde (4 mmol), piperidine (0.04 ml, 0.4 mmol), and acetic acid (0.11 ml, 2 mmol), and refluxed for 1-5 h in a flask with Dean-Stark trap. After the reaction was finished (control by TLC), the reaction mixture was evaporated under vacuum and purified by column chromatography.
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Technical Information

• Acyl Group Substitution • Baeyer-Villiger Oxidation • Barbier Coupling Reaction • Baylis-Hillman Reaction • Benzylic Oxidation • Birch Reduction • Blanc Chloromethylation • 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 • Friedel-Crafts Reaction • Grignard Reaction • Henry Nitroaldol Reaction • Horner-Wadsworth-Emmons Reaction • Hydride Reductions • Hydrogenolysis of Benzyl Ether • 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 Alkylbenzene • Preparation of Amines • Prins Reaction • Reactions of Aldehydes and Ketones • Reactions of Amines • Reactions of Benzene and Substituted Benzenes • 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 • Stobbe Condensation • Tebbe Olefination • Ugi Reaction • Vilsmeier-Haack Reaction • Wittig Reaction • Wolff-Kishner Reduction
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