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[ CAS No. 115551-33-2 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 115551-33-2
Chemical Structure| 115551-33-2
Chemical Structure| 115551-33-2
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Quality Control of [ 115551-33-2 ]

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Product Details of [ 115551-33-2 ]

CAS No. :115551-33-2 MDL No. :MFCD03094310
Formula : C6H5F2NO Boiling Point : -
Linear Structure Formula :- InChI Key :KRURHZHJEDNBCM-UHFFFAOYSA-N
M.W : 145.11 Pubchem ID :2778441
Synonyms :

Calculated chemistry of [ 115551-33-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 3.0
Num. H-bond donors : 2.0
Molar Refractivity : 32.79
TPSA : 46.25 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) : -6.41 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.22
Log Po/w (XLOGP3) : 1.09
Log Po/w (WLOGP) : 2.1
Log Po/w (MLOGP) : 1.68
Log Po/w (SILICOS-IT) : 1.5
Consensus Log Po/w : 1.52

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.87
Solubility : 1.96 mg/ml ; 0.0135 mol/l
Class : Very soluble
Log S (Ali) : -1.65
Solubility : 3.22 mg/ml ; 0.0222 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.0
Solubility : 1.45 mg/ml ; 0.01 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.13

Safety of [ 115551-33-2 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P301+P312-P302+P352-P304+P340-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 115551-33-2 ]

* 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 [ 115551-33-2 ]
  • Downstream synthetic route of [ 115551-33-2 ]

[ 115551-33-2 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 115551-33-2 ]
  • [ 82419-36-1 ]
Reference: [1] Heterocycles, 1999, vol. 51, # 7, p. 1563 - 1572
  • 2
  • [ 115551-33-2 ]
  • [ 82419-35-0 ]
Reference: [1] Heterocycles, 1999, vol. 51, # 7, p. 1563 - 1572
  • 3
  • [ 441713-58-2 ]
  • [ 868735-81-3 ]
  • [ 115551-33-2 ]
  • [ 163733-99-1 ]
Reference: [1] Patent: US2005/245530, 2005, A1, . Location in patent: Page/Page column 93
[2] Patent: EP1889836, 2008, A1, . Location in patent: Page/Page column 86
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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 • Acidity of Phenols • Acids Combine with Acyl Halides to Produce Anhydrides • Acyl Chloride Hydrolysis • Alkyl Halide Occurrence • Amide Hydrolysis • Amide Hydrolysis • Amides Can Be Converted into Aldehydes • Amine Synthesis from Nitriles • Amine Synthesis from Nitriles • Amines Convert Acyl Chlorides into Amides • Amines Convert Esters into Amides • An Alkane are Prepared from an Haloalkane • Anhydride Hydrolysis • Arndt-Eistert Homologation • Azide Reduction by LiAlH4 • Azide Reduction by LiAlH4 • Basicity of Amines • Benzylic Oxidation • Birch Reduction • Birch Reduction of Benzene • Blanc Chloromethylation • Buchwald-Hartwig C-N Bond and C-O Bond Formation Reactions • Carbonation of Organometallics • Carboxylate Salt Formation • Carboxylic Acids React with Alcohols to Form Esters • Chan-Lam Coupling Reaction • Chichibabin Reaction • Complete Benzylic Oxidations of Alkyl Chains • Complete Benzylic Oxidations of Alkyl Chains • Conjugate Additions of p-Benzoquinones • Conversion of Amino with Nitro • Decarboxylation of Substituted Propanedioic • Decomposition of Arenediazonium Salts to Give Phenols • Deprotection of Cbz-Amino Acids • Deprotonation of Methylbenzene • Diazo Coupling • Diazotization Reaction • DIBAL Attack Nitriles to Give Ketones • Directing Electron-Donating Effects of Alkyl • Electrophilic Chloromethylation of Polystyrene • Electrophilic Substitution of the Phenol Aromatic Ring • Enamine Formation • Esters Hydrolyze to Carboxylic Acids and Alcohols • Etherification Reaction of Phenolic Hydroxyl Group • Formation of an Amide from an Amine and a Carboxylic Acid • Formation of an Amide from an Amine and a Carboxylic Acid • Friedel-Crafts Alkylation of Benzene with Acyl Chlorides • Friedel-Crafts Alkylation of Benzene with Carboxylic Anhydrides • Friedel-Crafts Alkylation of Benzene with Haloalkanes • Friedel-Crafts Alkylation Using Alkenes • Friedel-Crafts Alkylations of Benzene Using Alkenes • Friedel-Crafts Alkylations Using Alcohols • Friedel-Crafts Reaction • Groups that Withdraw Electrons Inductively Are Deactivating and Meta Directing • Halogenation of Benzene • Halogenation of Phenols • Hemiaminal Formation from Amines and Aldehydes or Ketones • Hemiaminal Formation from Amines and Aldehydes or Ketones • Hofmann Elimination • Hofmann Rearrangement • Hunsdiecker-Borodin Reaction • Hydride Reductions • Hydrogenation to Cyclohexane • Hydrogenolysis of Benzyl Ether • Hydrolysis of Imines to Aldehydes and Ketones • Imine Formation from Amines and Aldehydes or Ketones • Kolbe-Schmitt Reaction • Leuckart-Wallach Reaction • Mannich Reaction • Methylation of Ammonia • Methylation of Ammonia • Nitration of Benzene • Nitriles Hydrolyze to Carboxylic Acids • Nitrosation of Amines • Nucleophilic Aromatic Substitution • Nucleophilic Aromatic Substitution with Amine • Oxidation of Aldehydes Furnishes Carboxylic Acids • Oxidation of Alkyl-substituted Benzenes Gives Aromatic Ketones • Oxidation of Phenols • Oxidation of Primary Alcohols Furnishes Carboxylic Acids • Passerini Reaction • Pechmann Coumarin Synthesis • Peptide Bond Formation with DCC • Periodic Acid Degradation of Sugars • Petasis Reaction • Preparation of Aldehydes and Ketones • Preparation of Alkylbenzene • Preparation of Amines • Preparation of Carboxylic Acids • Preparation of LDA • Reactions of Amines • Reactions of Benzene and Substituted Benzenes • Reactions of Carboxylic Acids • Reduction of an Amide to an Amine • Reduction of an Amide to an Amine • Reduction of Carboxylic Acids by LiAlH4 • Reduction of Carboxylic Acids by Lithium Aluminum Hydride • Reduction of Carboxylic Acids by Lithium Aluminum Hydride • Reductive Amination • Reductive Amination • Reductive Removal of a Diazonium Group • Reimer-Tiemann Reaction • Reverse Sulfonation——Hydrolysis • Ring Opening of Azacyclopropanes • Ring Opening of Azacyclopropanes • Ring Opening of Oxacyclobutanes • Schmidt Reaction • Specialized Acylation Reagents-Ketenes • Specialized Acylation Reagents-Vilsmeier Reagent • Strecker Synthesis • Sulfonation of Benzene • Synthesis of 2-Amino Nitriles • The Acylium Ion Attack Benzene to Form Phenyl Ketones • The Claisen Rearrangement • The Conversion of Carboxylic Acids into Acyl Halides • The Nitro Group Conver to the Amino Function • Ugi Reaction • Vilsmeier-Haack Reaction
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