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[ CAS No. 3006-96-0 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 3006-96-0
Chemical Structure| 3006-96-0
Chemical Structure| 3006-96-0
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Product Details of [ 3006-96-0 ]

CAS No. :3006-96-0 MDL No. :MFCD00017598
Formula : C8H8O3 Boiling Point : -
Linear Structure Formula :- InChI Key :WWYFPDXEIFBNKE-UHFFFAOYSA-N
M.W : 152.15 Pubchem ID :76360
Synonyms :

Calculated chemistry of [ 3006-96-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.12
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 2.0
Molar Refractivity : 39.53
TPSA : 57.53 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) : -6.57 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.27
Log Po/w (XLOGP3) : 0.93
Log Po/w (WLOGP) : 0.73
Log Po/w (MLOGP) : 1.05
Log Po/w (SILICOS-IT) : 1.06
Consensus Log Po/w : 1.01

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -1.64
Solubility : 3.48 mg/ml ; 0.0229 mol/l
Class : Very soluble
Log S (Ali) : -1.72
Solubility : 2.87 mg/ml ; 0.0189 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.58
Solubility : 3.97 mg/ml ; 0.0261 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 3006-96-0 ]

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 [ 3006-96-0 ]

* 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 [ 3006-96-0 ]
  • Downstream synthetic route of [ 3006-96-0 ]

[ 3006-96-0 ] Synthesis Path-Upstream   1~8

  • 1
  • [ 3006-96-0 ]
  • [ 1642-81-5 ]
Reference: [1] Organic Letters, 2018, vol. 20, # 8, p. 2468 - 2471
[2] Chemistry - A European Journal, 2018, vol. 24, # 29, p. 7410 - 7416
  • 2
  • [ 99-94-5 ]
  • [ 76-05-1 ]
  • [ 1642-81-5 ]
  • [ 100-21-0 ]
  • [ 5162-82-3 ]
  • [ 3006-96-0 ]
  • [ 619-66-9 ]
  • [ 78504-88-8 ]
Reference: [1] Journal of Organic Chemistry USSR (English Translation), 1981, vol. 17, # 4, p. 583 - 591[2] Zhurnal Organicheskoi Khimii, 1981, vol. 17, # 4, p. 673 - 681
  • 3
  • [ 99-94-5 ]
  • [ 76-05-1 ]
  • [ 1642-81-5 ]
  • [ 100-21-0 ]
  • [ 5162-82-3 ]
  • [ 3006-96-0 ]
  • [ 619-66-9 ]
  • [ 78504-88-8 ]
Reference: [1] Journal of Organic Chemistry USSR (English Translation), 1981, vol. 17, # 4, p. 583 - 591[2] Zhurnal Organicheskoi Khimii, 1981, vol. 17, # 4, p. 673 - 681
  • 4
  • [ 3006-96-0 ]
  • [ 34040-64-7 ]
Reference: [1] Chemical and Pharmaceutical Bulletin, 2000, vol. 48, # 12, p. 1964 - 1972
  • 5
  • [ 3006-96-0 ]
  • [ 1202179-48-3 ]
  • [ 91000-69-0 ]
Reference: [1] Synthesis, 2009, # 20, p. 3460 - 3466
  • 6
  • [ 3006-96-0 ]
  • [ 1009796-39-7 ]
  • [ 1202179-48-3 ]
  • [ 91000-69-0 ]
Reference: [1] Synthesis, 2009, # 20, p. 3460 - 3466
  • 7
  • [ 109-01-3 ]
  • [ 619-66-9 ]
  • [ 7556-55-0 ]
  • [ 3006-96-0 ]
  • [ 106261-48-7 ]
Reference: [1] Chemistry of Heterocyclic Compounds, 2007, vol. 43, # 12, p. 1540 - 1543
  • 8
  • [ 3006-96-0 ]
  • [ 404844-11-7 ]
Reference: [1] Organic Process Research and Development, 2008, vol. 12, # 3, p. 490 - 495
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Technical Information

• Acids Combine with Acyl Halides to Produce Anhydrides • Acyl Chloride Hydrolysis • Add Hydrogen Cyanide to Aldehydes and Ketones to Produce Alcohols • Alcohol Syntheses from Aldehydes, Ketones and Organometallics • Alcohols are Weakly Basic • Alcohols as Acids • Alcohols Convert Acyl Chlorides into Esters • Alcohols from Haloalkanes by Acetate Substitution-Hydrolysis • Alcohols React with PX3 • Alcoholysis of Anhydrides • Aldehydes and Ketones Form Hemiacetals Reversibly • Aldol Addition • Alkene Hydration • Alkene Hydration • Alkyl Halide Occurrence • Amide Hydrolysis • Amide Hydrolysis • An Alkane are Prepared from an Haloalkane • Anhydride Hydrolysis • Appel Reaction • Arndt-Eistert Homologation • Base-Catalyzed Hydration of α,β -Unsaturated Aldehydes and Ketones • 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 • Chloroalkane Synthesis with SOCI2 • Chromium Reagents for Alcohol Oxidation • Chugaev Reaction • Claisen Condensations Produce β-Dicarbonyl Compounds • Claisen Condensations Produce β-Dicarbonyl Compounds • Complete Benzylic Oxidations of Alkyl Chains • Complete Benzylic Oxidations of Alkyl Chains • Conversion of Amino with Nitro • Convert Esters into Aldehydes Using a Milder Reducing Agent • Convert Haloalkanes into Alcohols by SN2 • Corey-Kim Oxidation • Decarboxylation of 3-Ketoacids Yields Ketones • Decarboxylation of Substituted Propanedioic • Decomposition of Lithium Aluminum Hydride by Protic Solvents • Deprotection of Cbz-Amino Acids • Deprotonation of Methylbenzene • Dess-Martin Oxidation • Directing Electron-Donating Effects of Alkyl • Electrophilic Chloromethylation of Polystyrene • Esters Are Reduced by LiAlH4 to Give Alcohols • Esters Hydrolyze to Carboxylic Acids and Alcohols • Ether Synthesis by Oxymercuration-Demercuration • Ethers Synthesis from Alcohols with Strong Acids • 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 • Geminal Diols and Acetals Can Be Hydrolyzed to Carbonyl Compounds • Grignard Reagents Transform Esters into Alcohols • Grignard Reagents Transform Esters into Alcohols • Groups that Withdraw Electrons Inductively Are Deactivating and Meta Directing • Haloalcohol Formation from an Alkene Through Electrophilic Addition • Halogen and Alcohols Add to Alkenes by Electrophilic Attack • Halogen and Alcohols Add to Alkenes by Electrophilic Attack • Halogenation of Benzene • Hemiaminal Formation from Amines and Aldehydes or Ketones • Hemiaminal Formation from Amines and Aldehydes or Ketones • HIO4 Oxidatively Degrades Vicinal Diols to Give Carbonyl Derivatives • Hunsdiecker-Borodin Reaction • Hydration of the Carbonyl Group • Hydride Reductions • Hydride Reductions of Aldehydes and Ketones to Alcohols • Hydride Reductions of Aldehydes and Ketones to Alcohols • Hydroboration-Oxidation • Hydroboration-Oxidation • Hydrogenation to Cyclohexane • Hydrogenolysis of Benzyl Ether • Hydrolysis of Haloalkanes • Jones Oxidation • Ketones Undergo Mixed Claisen Reactions to Form β-Dicarbonyl Compounds • Martin's Sulfurane Dehydrating Reagent • Mitsunobu Reaction • Moffatt Oxidation • Nitration of Benzene • Nitriles Hydrolyze to Carboxylic Acids • Nucleophilic Aromatic Substitution • Nucleophilic Aromatic Substitution with Amine • Osmium Tetroxide Reacts with Alkenes to Give Vicinal Diols • Osmium TetroxideReacts with Alkenes to Give Vicinal Diols • Oxidation of Alcohols by DMSO • Oxidation of Aldehydes Furnishes Carboxylic Acids • Oxidation of Alkyl-substituted Benzenes Gives Aromatic Ketones • Oxidation of Primary Alcohols Furnishes Carboxylic Acids • Oxymercuration-Demercuration • Passerini Reaction • Peptide Bond Formation with DCC • Periodic Acid Degradation of Sugars • Preparation of Alcohols • Preparation of Alkenes by Dehydration of Alcohols • Preparation of Alkenes by Dehydration of Alcohols • Preparation of Alkoxides with Alkyllithium • Preparation of Alkylbenzene • Preparation of Amines • Preparation of Carboxylic Acids • Primary Ether Cleavage with Strong Nucleophilic Acids • Reactions of Alcohols • Reactions of Amines • Reactions of Benzene and Substituted Benzenes • Reactions of Carboxylic Acids • Reactions with Organometallic Reagents • Reduction of an Ester to an Alcohol • Reduction of Carboxylic Acids by LiAlH4 • Reduction of Carboxylic Acids by Lithium Aluminum Hydride • Reduction of Carboxylic Acids by Lithium Aluminum Hydride • Reductive Removal of a Diazonium Group • Reverse Sulfonation——Hydrolysis • Ring Opening of an Oxacyclopropane by Lithium Aluminum Hydride • Ritter Reaction • Schmidt Reaction • Sharpless Olefin Synthesis • Specialized Acylation Reagents-Ketenes • Sulfonation of Benzene • Swern Oxidation • Synthesis of Alcohols from Tertiary Ethers • Synthesis of an Alkyl Sulfonate • 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 • The Nucleophilic Opening of Oxacyclopropanes • 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 • Vicinal Anti Dihydroxylation of Alkenes • Vilsmeier-Haack Reaction • Williamson Ether Syntheses
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