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[ CAS No. 59893-87-7 ] {[proInfo.proName]}

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Chemical Structure| 59893-87-7
Chemical Structure| 59893-87-7
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Product Citations

Product Details of [ 59893-87-7 ]

CAS No. :59893-87-7 MDL No. :MFCD18975114
Formula : C11H14O3 Boiling Point : -
Linear Structure Formula :- InChI Key :IHAVVJBEVFMSES-UHFFFAOYSA-N
M.W : 194.23 Pubchem ID :10997884
Synonyms :

Calculated chemistry of [ 59893-87-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.27
Num. rotatable bonds : 4
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 55.55
TPSA : 38.69 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) : -5.65 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.29
Log Po/w (XLOGP3) : 2.58
Log Po/w (WLOGP) : 2.14
Log Po/w (MLOGP) : 1.69
Log Po/w (SILICOS-IT) : 2.53
Consensus Log Po/w : 2.24

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.72
Solubility : 0.368 mg/ml ; 0.00189 mol/l
Class : Soluble
Log S (Ali) : -3.04
Solubility : 0.177 mg/ml ; 0.00091 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.93
Solubility : 0.227 mg/ml ; 0.00117 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.01

Safety of [ 59893-87-7 ]

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

Application In Synthesis of [ 59893-87-7 ]

* 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.

  • Upstream synthesis route of [ 59893-87-7 ]
  • Downstream synthetic route of [ 59893-87-7 ]

[ 59893-87-7 ] Synthesis Path-Upstream   1~7

  • 1
  • [ 6906-64-5 ]
  • [ 66967-26-8 ]
  • [ 59893-87-7 ]
Reference: [1] Journal of the American Chemical Society, 1981, vol. 103, # 10, p. 2718 - 2721
[2] Journal of Organic Chemistry, 2001, vol. 66, # 15, p. 4965 - 4972
  • 2
  • [ 2033-89-8 ]
  • [ 59893-87-7 ]
Reference: [1] Tetrahedron Letters, 2003, vol. 44, # 2, p. 311 - 313
[2] Journal of the American Chemical Society, 1981, vol. 103, # 10, p. 2718 - 2721
[3] Angewandte Chemie - International Edition, 2014, vol. 53, # 48, p. 13215 - 13219[4] Angew. Chem., 2014, vol. 126, # 48, p. 13431 - 13435,5
  • 3
  • [ 268202-08-0 ]
  • [ 59893-87-7 ]
Reference: [1] Bioorganic and Medicinal Chemistry, 2010, vol. 18, # 12, p. 4238 - 4248
  • 4
  • [ 6906-64-5 ]
  • [ 59893-87-7 ]
Reference: [1] Drug Metabolism and Disposition, 2011, vol. 39, # 9, p. 1727 - 1733
[2] Tetrahedron Letters, 2003, vol. 44, # 2, p. 311 - 313
[3] Tetrahedron, 2005, vol. 61, # 42, p. 9996 - 10006
[4] Angewandte Chemie - International Edition, 2014, vol. 53, # 48, p. 13215 - 13219[5] Angew. Chem., 2014, vol. 126, # 48, p. 13431 - 13435,5
  • 5
  • [ 28373-21-9 ]
  • [ 59893-87-7 ]
Reference: [1] Journal of the American Chemical Society, 1945, vol. 67, p. 806
  • 6
  • [ 854660-61-0 ]
  • [ 59893-87-7 ]
Reference: [1] Journal of the American Chemical Society, 1945, vol. 67, p. 806
  • 7
  • [ 854660-63-2 ]
  • [ 121-69-7 ]
  • [ 59893-87-7 ]
Reference: [1] Journal of the American Chemical Society, 1945, vol. 67, p. 806
[2] Journal of the American Chemical Society, 1945, vol. 67, p. 806
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Technical Information

• 1,4-Addition of an Amine to a Conjugated Enone • 1,4-Addition of an Amine to a Conjugated Enone • 1,4-Additions of Organometallic Reagents • Acetal Formation • Acid-Catalyzed Equilibration of Alkenes • Acid-Catalyzed Rearrangement of Alkenes • Acidity of Phenols • Addition of a Hydrogen Halide to an Internal Alkyne • Addition of Hydrogen Halides Forms Geminal Dihaloalkanes • Addition of Radicals to Alkenes • Aldol Condensation • Alkene Hydration • Alkenes React with Ozone to Produce Carbonyl Compounds • Alkylation of Enolate Ions • Allylic Deprotonation • Allylic Halides Undergo SN1 Reactions • Allylic Substitution • Base-Catalyzed Hydration of α,β -Unsaturated Aldehydes and Ketones • Baylis-Hillman Reaction • Benzylic Oxidation • Birch Reduction • Birch Reduction of Benzene • Blanc Chloromethylation • Brown Hydroboration • Carbene Addition to Double Bonds • Catalytic Hydrogenation of Alkenes • Chan-Lam Coupling Reaction • Complete Benzylic Oxidations of Alkyl Chains • Complete Benzylic Oxidations of Alkyl Chains • Conjugate Additions of p-Benzoquinones • Conjugated Enone Takes Part in 1,4-Additions • Conversion of Amino with Nitro • Decomposition of Arenediazonium Salts to Give Phenols • Deprotonation of a Carbonyl Compound at the α -Carbon • Deprotonation of Methylbenzene • Diazo Coupling • Dimerization, Oligomerization of Alkenes • Directing Electron-Donating Effects of Alkyl • Dissolving-Metal Reduction of an Alkyne • Electrocyclic Reactions • Electrophilic Addition of Halogen to Alkynes • Electrophilic Addition of HX to Alkenes • Electrophilic Chloromethylation of Polystyrene • Electrophilic Substitution of the Phenol Aromatic Ring • Elimination from Dihaloalkanes to Give Haloalkenes • Enamine Formation • Enamines Can Be Used to Prepare Alkylated Aldehydes • Enol-Keto Equilibration • Epoxidation • Epoxidation by Peroxycarboxylic Acids • Esters Are Reduced by LiAlH4 to Give Alcohols • Esters Hydrolyze to Carboxylic Acids and Alcohols • Ether Synthesis by Oxymercuration-Demercuration • Ether Synthesis by Oxymercuration-Demercuration • Etherification Reaction of Phenolic Hydroxyl Group • Ethers Synthesis from Alcohols with Strong Acids • Exclusive 1,4-Addition of a Lithium Organocuprate • Friedel-Crafts Alkylation of Benzene with Acyl Chlorides • Friedel-Crafts Alkylation of Benzene with Carboxylic Anhydrides • Friedel-Crafts Alkylation Using Alkenes • Friedel-Crafts Alkylations of Benzene Using Alkenes • Friedel-Crafts Alkylations Using Alcohols • Friedel-Crafts Reaction • Grignard Reagents Transform Esters into Alcohols • Groups that Withdraw Electrons Inductively Are Deactivating and Meta Directing • Halogen and Alcohols Add to Alkenes by Electrophilic Attack • Halogen and Alcohols Add to Alkenes by Electrophilic Attack • Halogenation • Halogenation of Alkenes • Halogenation of Benzene • Halogenation of Phenols • Halogenation-double Dehydrohalogenation • Heck Reaction • Hydroboration-Oxidation • Hydrogen Bromide Add to Alkenes in Anti-Markovnikov Fashion • Hydrogenation • Hydrogenation by Palladium on Carbon Gives the Saturated Carbonyl Compound • Hydrogenation to Cyclohexane • Hydrogenation with Lindlar Catalyst • Hydrogenation with Lindlar Catalyst • Hydrogenolysis of Benzyl Ether • Hydroxylation • Isomerization of β, γ -Unsaturated Carbonyl Compounds • Kolbe-Schmitt Reaction • Lithium Organocuprate may Add to the α ,β -Unsaturated Carbonyl Function in 1,4-Fashion • Michael Addition • Nitration of Benzene • Nomenclature of Ethers • Nucleophilic Aromatic Substitution • Nucleophilic Aromatic Substitution with Amine • Osmium Tetroxide Reacts with Alkenes to Give Vicinal Diols • Oxidation of Alcohols to Carbonyl Compounds • Oxidation of Alkyl-substituted Benzenes Gives Aromatic Ketones • Oxidation of Phenols • Oxidative Cleavage of Double Bonds • Oxymercuration-Demercuration • Paternò-Büchi Reaction • Pauson-Khand Cyclopentenone Synthesis • Pechmann Coumarin Synthesis • Polymerization of Alkenes • Preparation of Aldehydes and Ketones • Preparation of Alkenes • Preparation of Alkenes by Dehydration of Alcohols • Preparation of Alkenes by Dehydration of Alcohols • Preparation of Alkylbenzene • Preparation of Ethers • Primary Ether Cleavage with Strong Nucleophilic Acids • Prins Reaction • Radical Addition of a Thiol to an Alkene • Radical Addition of HBr to Terminal Alkynes • Radical Addition of HBr to Terminal Alkynes • Radical Allylic Substitution • Reactions of Alkenes • Reactions of Amines • Reactions of Benzene and Substituted Benzenes • Reactions of Ethers • Reductive Amination • Reductive Removal of a Diazonium Group • Reimer-Tiemann Reaction • Reverse Sulfonation——Hydrolysis • Ring Opening of Oxacyclopropane • Sharpless Asymmetric Amino Hydroxylation • Sharpless Asymmetric Dihydroxylation • Specialized Acylation Reagents-Vilsmeier Reagent • Sulfonation of Benzene • Synthesis of Alcohols from Tertiary Ethers • The Acylium Ion Attack Benzene to Form Phenyl Ketones • The Claisen Rearrangement • The Cycloaddition of Dienes to Alkenes Gives Cyclohexenes • The Heck Reaction • The Nitro Group Conver to the Amino Function • The Nucleophilic Opening of Oxacyclopropanes • The Wittig Reaction • Vicinal Anti Dihydroxylation of Alkenes • Vilsmeier-Haack Reaction • Wacker Oxidation • Woodward Cis-Dihydroxylation
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