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[ CAS No. 634-91-3 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 634-91-3
Chemical Structure| 634-91-3
Chemical Structure| 634-91-3
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Product Details of [ 634-91-3 ]

CAS No. :634-91-3 MDL No. :MFCD00007769
Formula : C6H4Cl3N Boiling Point : -
Linear Structure Formula :- InChI Key :XOGYQVITULCUGU-UHFFFAOYSA-N
M.W : 196.46 Pubchem ID :12469
Synonyms :

Calculated chemistry of [ 634-91-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 0.0
Num. H-bond donors : 1.0
Molar Refractivity : 45.88
TPSA : 26.02 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.14 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.79
Log Po/w (XLOGP3) : 3.32
Log Po/w (WLOGP) : 3.24
Log Po/w (MLOGP) : 3.26
Log Po/w (SILICOS-IT) : 3.06
Consensus Log Po/w : 2.93

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -3.59
Solubility : 0.0501 mg/ml ; 0.000255 mol/l
Class : Soluble
Log S (Ali) : -3.54
Solubility : 0.0563 mg/ml ; 0.000287 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.89
Solubility : 0.0253 mg/ml ; 0.000129 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.43

Safety of [ 634-91-3 ]

Signal Word:Danger Class:6.1
Precautionary Statements:P261-P273-P280-P301+P310-P311 UN#:2811
Hazard Statements:H301+H311+H331-H373-H411 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 634-91-3 ]

* 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 [ 634-91-3 ]
  • Downstream synthetic route of [ 634-91-3 ]

[ 634-91-3 ] Synthesis Path-Upstream   1~4

  • 1
  • [ 20098-48-0 ]
  • [ 634-91-3 ]
YieldReaction ConditionsOperation in experiment
95 %Chromat. With carbon monoxide; water In tetrahydrofuran at 125℃; for 24 h; Inert atmosphere; Autoclave General procedure: Into a reaction glass vial fitted with a magnetic stirring bar anda septum cap penetrated with a syringe needle was added theCo3O4/NGrC-catalyst (2 molpercent, 3 wtpercent Co-phenanthroline oncarbon, 20 mg) followed by the nitro arene (0.5 mmol), theinternal standard (hexadecane, 100 μL), THF (2 mL), and H2O(200 μL). The reaction vial was then placed into a 300 mL autoclave.The autoclave was flushed twice with nitrogen, pressurized with CO at 30 bar pressure. Finally, the autoclave was usedat 60 bar by adding nitrogen and placed into an aluminiumblock, which was preheated at 125 °C. After 24 h the autoclavewas placed into a water bath and cooled to r.t. Finally, theremaining gas was discharged, and the samples were removedfrom the autoclave, diluted with EtOAc and analyzed by GC. Todetermine the yield of isolated products, the general procedurewas scaled up by the factor of two, and no internal standard wasadded. After the reaction was completed, the catalyst was filteredoff, and the filtrate was concentrated and purified by silicagel column chromatography (n-heptane–EtOAc mixtures) togive the corresponding anilines.
Reference: [1] Advanced Synthesis and Catalysis, 2012, vol. 354, # 2-3, p. 321 - 327
[2] Anales de Quimica, 1996, vol. 92, # 2, p. 95 - 100
[3] Journal of Organic Chemistry, 1947, vol. 12, p. 275,278, 280
[4] Zhurnal Prikladnoi Khimii (Sankt-Peterburg, Russian Federation), 1948, vol. 21, p. 1152,1158[5] Chem. Zentralbl., 1949, vol. 120, p. 6193
[6] Chemische Berichte, 1894, vol. 27, p. 548
[7] Journal of the Chemical Society, 1905, vol. 87, p. 324
[8] Recueil des Travaux Chimiques des Pays-Bas, 1918, vol. 37, p. 201
[9] Chemical Communications, 2010, vol. 46, # 10, p. 1769 - 1771
[10] Chemical Communications, 2011, vol. 47, # 39, p. 10972 - 10974
[11] Synlett, 2015, vol. 26, # 3, p. 313 - 317
[12] ChemCatChem, 2018, vol. 10, # 9, p. 2009 - 2013
  • 2
  • [ 21928-51-8 ]
  • [ 634-91-3 ]
Reference: [1] Nature Chemistry, 2017, vol. 9, # 7, p. 681 - 688
  • 3
  • [ 634-91-3 ]
  • [ 609-19-8 ]
Reference: [1] Recueil des Travaux Chimiques des Pays-Bas, 1931, vol. 50, p. 112,120
  • 4
  • [ 634-91-3 ]
  • [ 3107-21-9 ]
Reference: [1] Acta Chimica Academiae Scientiarum Hungaricae, 1957, vol. 10, p. 227,229
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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 • Acid-Catalyzed α -Halogenation of Ketones • Addition of a Hydrogen Halide to an Internal Alkyne • Alcohols from Haloalkanes by Acetate Substitution-Hydrolysis • Alcohols React with PX3 • Alkyl Halide Occurrence • Alkylation of an Alkynyl Anion • 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 • 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 • Chan-Lam Coupling Reaction • Chichibabin Reaction • Chloroalkane Synthesis with SOCI2 • Complete Benzylic Oxidations of Alkyl Chains • Complete Benzylic Oxidations of Alkyl Chains • Conversion of Amino with Nitro • Convert Haloalkanes into Alcohols by SN2 • Deprotonation of Methylbenzene • Diazotization Reaction • DIBAL Attack Nitriles to Give Ketones • Directing Electron-Donating Effects of Alkyl • Electrophilic Chloromethylation of Polystyrene • Enamine Formation • 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 • General Reactivity • Grignard Reaction • Groups that Withdraw Electrons Inductively Are Deactivating and Meta Directing • Halogenation of Alkenes • Halogenation of Benzene • Hemiaminal Formation from Amines and Aldehydes or Ketones • Hemiaminal Formation from Amines and Aldehydes or Ketones • Hiyama Cross-Coupling Reaction • Hofmann Elimination • Hofmann Rearrangement • Hydride Reductions • Hydrogenation to Cyclohexane • Hydrogenolysis of Benzyl Ether • Hydrolysis of Imines to Aldehydes and Ketones • Imine Formation from Amines and Aldehydes or Ketones • Kinetics of Alkyl Halides • Kumada Cross-Coupling Reaction • Leuckart-Wallach Reaction • Mannich Reaction • Methylation of Ammonia • Methylation of Ammonia • Nitration of Benzene • Nitrosation of Amines • Nucleophilic Aromatic Substitution • Nucleophilic Aromatic Substitution with Amine • Oxidation of Alkyl-substituted Benzenes Gives Aromatic Ketones • Peptide Bond Formation with DCC • Petasis Reaction • Preparation of Alkylbenzene • Preparation of Amines • Preparation of LDA • Reactions of Alkyl Halides with Reducing Metals • Reactions of Amines • Reactions of Benzene and Substituted Benzenes • Reactions of Dihalides • Reduction of an Amide to an Amine • Reduction of an Amide to an Amine • Reductive Amination • Reductive Amination • Reductive Removal of a Diazonium Group • Reverse Sulfonation——Hydrolysis • Ring Opening of Azacyclopropanes • Ring Opening of Azacyclopropanes • Ring Opening of Oxacyclobutanes • Specialized Acylation Reagents-Vilsmeier Reagent • Stille Coupling • Strecker Synthesis • Substitution and Elimination Reactions of Alkyl Halides • Sulfonation of Benzene • Suzuki Coupling • Synthesis of 2-Amino Nitriles • The Acylium Ion Attack Benzene to Form Phenyl Ketones • The Claisen Rearrangement • The Nitro Group Conver to the Amino Function • Ugi Reaction • Vilsmeier-Haack Reaction
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