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[ CAS No. 4462-96-8 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 4462-96-8
Chemical Structure| 4462-96-8
Chemical Structure| 4462-96-8
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Quality Control of [ 4462-96-8 ]

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Product Citations

Product Details of [ 4462-96-8 ]

CAS No. :4462-96-8 MDL No. :MFCD00799396
Formula : C6H6O3 Boiling Point : -
Linear Structure Formula :- InChI Key :NMNZZIMBGSGRPN-UHFFFAOYSA-N
M.W : 126.11 Pubchem ID :138261
Synonyms :

Calculated chemistry of [ 4462-96-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.67
Num. rotatable bonds : 0
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 28.21
TPSA : 43.37 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -7.0 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.95
Log Po/w (XLOGP3) : 0.1
Log Po/w (WLOGP) : 0.1
Log Po/w (MLOGP) : 0.7
Log Po/w (SILICOS-IT) : 1.09
Consensus Log Po/w : 0.59

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.68
Solubility : 26.1 mg/ml ; 0.207 mol/l
Class : Very soluble
Log S (Ali) : -0.57
Solubility : 34.3 mg/ml ; 0.272 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.56
Solubility : 35.1 mg/ml ; 0.279 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.55

Safety of [ 4462-96-8 ]

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 [ 4462-96-8 ]

* 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 [ 4462-96-8 ]
  • Downstream synthetic route of [ 4462-96-8 ]

[ 4462-96-8 ] Synthesis Path-Upstream   1~7

  • 1
  • [ 108-31-6 ]
  • [ 74-85-1 ]
  • [ 4462-96-8 ]
Reference: [1] Tetrahedron Letters, 2006, vol. 47, # 2, p. 193 - 196
[2] Journal of Medicinal Chemistry, 2006, vol. 49, # 22, p. 6532 - 6538
[3] Journal of the American Chemical Society, 2011, vol. 133, # 46, p. 18992 - 18998
[4] Journal of the American Chemical Society, 2016, vol. 138, # 49, p. 15845 - 15848
[5] Patent: WO2018/45094, 2018, A1, . Location in patent: Page/Page column 51; 52
  • 2
  • [ 10374-07-9 ]
  • [ 4462-96-8 ]
Reference: [1] Tetrahedron Letters, 1987, vol. 28, # 3, p. 267 - 270
  • 3
  • [ 1124-13-6 ]
  • [ 4462-96-8 ]
Reference: [1] Journal of the Chemical Society, Perkin Transactions 2: Physical Organic Chemistry (1972-1999), 1987, p. 1273 - 1280
[2] Journal of Heterocyclic Chemistry, 1995, vol. 32, # 3, p. 971 - 978
[3] Journal of Organic Chemistry, 2000, vol. 65, # 21, p. 6984 - 6991
[4] Organic Syntheses, 2005, vol. 82, p. 120 - 125
  • 4
  • [ 2144-31-2 ]
  • [ 4462-96-8 ]
Reference: [1] Journal of the American Chemical Society, 1942, vol. 64, p. 2696,2697
  • 5
  • [ 14132-45-7 ]
  • [ 4462-96-8 ]
Reference: [1] Journal of the Chemical Society, Perkin Transactions 2: Physical Organic Chemistry (1972-1999), 1987, p. 1273 - 1280
  • 6
  • [ 1124-13-6 ]
  • [ 4462-96-8 ]
Reference: [1] Angewandte Chemie, 1984, vol. 96, # 1, p. 55 - 56
  • 7
  • [ 4462-96-8 ]
  • [ 7732-18-5 ]
  • [ 1124-13-6 ]
Reference: [1] Journal of the Chemical Society, 1887, vol. 51, p. 22[2] Chemische Berichte, 1893, vol. 26, p. 2244
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Technical Information

• 1,4-Addition of an Amine to a Conjugated Enone • 1,4-Additions of Organometallic Reagents • Acetal Formation • Acid-Catalyzed α -Halogenation of Ketones • Acids Combine with Acyl Halides to Produce Anhydrides • Acyl Group Substitution • Add Hydrogen Cyanide to Aldehydes and Ketones to Produce Alcohols • Alcohol Syntheses from Aldehydes, Ketones and Organometallics • Alcohols Convert Acyl Chlorides into Esters • Alcoholysis of Anhydrides • Aldehydes and Ketones Form Hemiacetals Reversibly • Aldehydes May Made by Terminal Alkynes Though Hydroboration-oxidation • Aldol Addition • Aldol Condensation • Alkenes React with Ozone to Produce Carbonyl Compounds • Alkylation of Aldehydes or Ketones • Alkylation of Enolate Ions • Amines Convert Esters into Amides • Anhydride Hydrolysis • Baeyer-Villiger Oxidation • Barbier Coupling Reaction • Base-Catalyzed Hydration of α,β -Unsaturated Aldehydes and Ketones • Baylis-Hillman Reaction • Bouveault-Blanc Reduction • Bucherer-Bergs Reaction • Catalytic Hydrogenation • Claisen Condensations Produce β-Dicarbonyl Compounds • Claisen Condensations Produce β-Dicarbonyl Compounds • Clemmensen Reduction • Complex Metal Hydride Reductions • Conjugated Enone Takes Part in 1,4-Additions • Convert Esters into Aldehydes Using a Milder Reducing Agent • Corey-Bakshi-Shibata (CBS) Reduction • Corey-Chaykovsky Reaction • Cyanohydrins can be Convert to Carbonyl Compounds under Basic Conditions • Decarboxylation of 3-Ketoacids Yields Ketones • Decarboxylation of Substituted Propanedioic • Deoxygenation of the Carbonyl Group • Deprotection of Cbz-Amino Acids • Deprotonation of a Carbonyl Compound at the α -Carbon • Diorganocuprates Convert Acyl Chlorides into Ketones • Dithioacetal Formation • Enamines Can Be Used to Prepare Alkylated Aldehydes • Enol-Keto Equilibration • Enolate Ions Are Protonated to Form ketones • Ester Cleavage • Ester Hydrolysis • Exclusive 1,4-Addition of a Lithium Organocuprate • Fischer Indole Synthesis • Friedel-Crafts Alkylation of Benzene with Carboxylic Anhydrides • Furan Hydrolyzes to Dicarbonyl Compounds • Geminal Diols and Acetals Can Be Hydrolyzed to Carbonyl Compounds • Grignard Reaction • Grignard Reagents Transform Esters into Alcohols • Hantzsch Pyridine Synthesis • Hemiaminal Formation from Amines and Aldehydes or Ketones • Hemiaminal Formation from Amines and Aldehydes or Ketones • Henry Nitroaldol Reaction • HIO4 Oxidatively Degrades Vicinal Diols to Give Carbonyl Derivatives • Horner-Wadsworth-Emmons Reaction • Hydration of the Carbonyl Group • Hydride Reductions • Hydride Reductions of Aldehydes and Ketones to Alcohols • Hydride Reductions of Aldehydes and Ketones to Alcohols • Hydrogenation by Palladium on Carbon Gives the Saturated Carbonyl Compound • Hydrolysis of Imines to Aldehydes and Ketones • Imine Formation from Amines and Aldehydes or Ketones • Isomerization of β, γ -Unsaturated Carbonyl Compounds • Ketone Synthesis from Nitriles • Ketones Undergo Mixed Claisen Reactions to Form β-Dicarbonyl Compounds • Lawesson's Reagent • Leuckart-Wallach Reaction • Lithium Organocuprate may Add to the α ,β -Unsaturated Carbonyl Function in 1,4-Fashion • Mannich Reaction • McMurry Coupling • Meerwein-Ponndorf-Verley Reduction • Mercury Ions Catalyze Alkynes to Ketones • Michael Addition • Oxidation of Alcohols to Carbonyl Compounds • Oxidation of Alkyl-substituted Benzenes Gives Aromatic Ketones • Passerini Reaction • Paternò-Büchi Reaction • Petasis Reaction • Peterson Olefination • Phenylhydrazone and Phenylosazone Formation • Pictet-Spengler Tetrahydroisoquinoline Synthesis • Preparation of Aldehydes and Ketones • Preparation of Amines • Prins Reaction • Pyrroles, Furans, and Thiophenes are Prepared from γ-Dicarbonyl Compounds • Reactions of Aldehydes and Ketones • Reactions of Amines • Reactions with Organometallic Reagents • Reduction of an Ester to an Alcohol • Reduction of an Ester to an Aldehyde • Reductive Amination • Reductive Amination • 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 • Strecker Synthesis • Tebbe Olefination • The Acylium Ion Attack Benzene to Form Phenyl Ketones • The Claisen Rearrangement • The Cycloaddition of Dienes to Alkenes Gives Cyclohexenes • The Reaction of Alkynyl Anions with Carbonyl Derivatives • The Wittig Reaction • Thiazolium Salt Catalysis in Aldehyde Coupling • Thiazolium Salts Catalyze Aldehyde Coupling • Thiazolium Salts Catalyze Aldehyde Coupling • Transesterification • Ugi Reaction • Use 1,3-dithiane to Prepare of α-Hydroxyketones • Wittig Reaction • Wolff-Kishner Reduction
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