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[ CAS No. 345-18-6 ] {[proInfo.proName]}

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Chemical Structure| 345-18-6
Chemical Structure| 345-18-6
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Product Details of [ 345-18-6 ]

CAS No. :345-18-6 MDL No. :MFCD00069418
Formula : C6H3ClFNO2 Boiling Point : -
Linear Structure Formula :- InChI Key :DIAWBHLTWNWYGR-UHFFFAOYSA-N
M.W : 175.54 Pubchem ID :67660
Synonyms :

Calculated chemistry of [ 345-18-6 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 40.23
TPSA : 45.82 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) : -5.67 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.46
Log Po/w (XLOGP3) : 2.39
Log Po/w (WLOGP) : 2.81
Log Po/w (MLOGP) : 1.9
Log Po/w (SILICOS-IT) : 0.77
Consensus Log Po/w : 1.87

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.77
Solubility : 0.297 mg/ml ; 0.00169 mol/l
Class : Soluble
Log S (Ali) : -2.99
Solubility : 0.178 mg/ml ; 0.00102 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.67
Solubility : 0.375 mg/ml ; 0.00214 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.79

Safety of [ 345-18-6 ]

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 [ 345-18-6 ]

* 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 [ 345-18-6 ]
  • Downstream synthetic route of [ 345-18-6 ]

[ 345-18-6 ] Synthesis Path-Upstream   1~16

  • 1
  • [ 345-18-6 ]
  • [ 59681-66-2 ]
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2004, vol. 14, # 6, p. 1455 - 1459
  • 2
  • [ 345-18-6 ]
  • [ 53786-28-0 ]
Reference: [1] Journal of Medicinal Chemistry, 2018, vol. 61, # 19, p. 8895 - 8907
  • 3
  • [ 345-18-6 ]
  • [ 696-02-6 ]
Reference: [1] Organic Preparations and Procedures International, 1991, vol. 23, # 5, p. 655 - 658
  • 4
  • [ 345-18-6 ]
  • [ 74-89-5 ]
  • [ 15950-17-1 ]
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2004, vol. 14, # 6, p. 1455 - 1459
  • 5
  • [ 89-61-2 ]
  • [ 345-18-6 ]
Reference: [1] Journal of Fluorine Chemistry, 2004, vol. 125, # 5, p. 701 - 704
[2] Russian Journal of Organic Chemistry, 1994, vol. 30, # 12, p. 1925 - 1929[3] Zhurnal Organicheskoi Khimii, 1994, vol. 30, # 12, p. 1829 - 1832
[4] Organic Preparations and Procedures International, 1991, vol. 23, # 5, p. 655 - 658
[5] Journal of the American Chemical Society, 1959, vol. 81, p. 94,95, 97
[6] Journal of Fluorine Chemistry, 2007, vol. 128, # 6, p. 608 - 611
[7] Patent: US4801717, 1989, A,
  • 6
  • [ 1493-27-2 ]
  • [ 345-18-6 ]
Reference: [1] Journal of the American Chemical Society, 2004, vol. 126, # 48, p. 15770 - 15776
  • 7
  • [ 610-40-2 ]
  • [ 345-18-6 ]
  • [ 700-37-8 ]
Reference: [1] Journal of Fluorine Chemistry, 1996, vol. 78, # 1, p. 91 - 93
  • 8
  • [ 1948-14-7 ]
  • [ 345-18-6 ]
Reference: [1] Journal of Fluorine Chemistry, 1993, vol. 63, # 1-2, p. 25 - 30
  • 9
  • [ 371-40-4 ]
  • [ 345-18-6 ]
Reference: [1] Recueil des Travaux Chimiques des Pays-Bas, 1916, vol. 35, p. 142[2] Chem. Zentralbl., 1913, vol. 84, # II, p. 760
[3] Journal of the Chemical Society, 1928, p. 2265
[4] Recueil des Travaux Chimiques des Pays-Bas, 1916, vol. 35, p. 142[5] Chem. Zentralbl., 1913, vol. 84, # II, p. 760
  • 10
  • [ 352-33-0 ]
  • [ 345-18-6 ]
Reference: [1] Journal of the Chemical Society, 1928, p. 2265
[2] Recueil des Travaux Chimiques des Pays-Bas, 1916, vol. 35, p. 142[3] Chem. Zentralbl., 1913, vol. 84, # II, p. 760
  • 11
  • [ 364-76-1 ]
  • [ 345-18-6 ]
Reference: [1] Recueil des Travaux Chimiques des Pays-Bas, 1916, vol. 35, p. 142[2] Chem. Zentralbl., 1913, vol. 84, # II, p. 760
  • 12
  • [ 364-76-1 ]
  • [ 89-64-5 ]
  • [ 345-18-6 ]
Reference: [1] Recueil des Travaux Chimiques des Pays-Bas, 1916, vol. 35, p. 142[2] Chem. Zentralbl., 1913, vol. 84, # II, p. 760
  • 13
  • [ 610-40-2 ]
  • [ 345-18-6 ]
  • [ 700-37-8 ]
Reference: [1] Journal of Fluorine Chemistry, 1996, vol. 78, # 1, p. 91 - 93
  • 14
  • [ 345-18-6 ]
  • [ 348-54-9 ]
  • [ 2106-05-0 ]
Reference: [1] Synlett, 2014, vol. 25, # 10, p. 1403 - 1408
  • 15
  • [ 345-18-6 ]
  • [ 2106-05-0 ]
Reference: [1] Organic Preparations and Procedures International, 1991, vol. 23, # 5, p. 655 - 658
  • 16
  • [ 345-18-6 ]
  • [ 110877-64-0 ]
Reference: [1] Organic Preparations and Procedures International, 1991, vol. 23, # 5, p. 655 - 658
[2] Organic Preparations and Procedures International, 1991, vol. 23, # 5, p. 655 - 658
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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 • Add Hydrogen Cyanide to Aldehydes and Ketones to Produce Alcohols • Addition of a Hydrogen Halide to an Internal Alkyne • Alcohol Syntheses from Aldehydes, Ketones and Organometallics • Alcohols from Haloalkanes by Acetate Substitution-Hydrolysis • 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 • Alkyl Halide Occurrence • Alkylation of Aldehydes or Ketones • Alkylation of an Alkynyl Anion • Alkylation of Enolate Ions • Amine Synthesis from Nitriles • Amine Synthesis from Nitriles • An Alkane are Prepared from an Haloalkane • Baeyer-Villiger Oxidation • Barbier Coupling Reaction • Base-Catalyzed Hydration of α,β -Unsaturated Aldehydes and Ketones • Baylis-Hillman Reaction • Benzylic Oxidation • Birch Reduction • Birch Reduction of Benzene • Blaise Reaction • Blanc Chloromethylation • Bucherer-Bergs Reaction • Catalytic Hydrogenation • Chloroalkane Synthesis with SOCI2 • Claisen Condensations Produce β-Dicarbonyl Compounds • Claisen Condensations Produce β-Dicarbonyl Compounds • Clemmensen Reduction • Complete Benzylic Oxidations of Alkyl Chains • Complete Benzylic Oxidations of Alkyl Chains • Complex Metal Hydride Reductions • Conjugated Enone Takes Part in 1,4-Additions • Conversion of Amino with Nitro • Convert Haloalkanes into Alcohols by SN2 • 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 • Deprotonation of a Carbonyl Compound at the α -Carbon • Deprotonation of Methylbenzene • DIBAL Attack Nitriles to Give Ketones • Diorganocuprates Convert Acyl Chlorides into Ketones • Directing Electron-Donating Effects of Alkyl • Dithioacetal Formation • Electrophilic Chloromethylation of Polystyrene • Enamines Can Be Used to Prepare Alkylated Aldehydes • Enol-Keto Equilibration • Enolate Ions Are Protonated to Form ketones • Exclusive 1,4-Addition of a Lithium Organocuprate • Fischer Indole Synthesis • 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 • Furan Hydrolyzes to Dicarbonyl Compounds • Geminal Diols and Acetals Can Be Hydrolyzed to Carbonyl Compounds • General Reactivity • Grignard Reaction • Groups that Withdraw Electrons Inductively Are Deactivating and Meta Directing • Halogenation of Alkenes • Halogenation of Benzene • 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 • Hiyama Cross-Coupling Reaction • 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 • Hydrogenation to Cyclohexane • Hydrogenolysis of Benzyl Ether • 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 • Kinetics of Alkyl Halides • Kumada Cross-Coupling Reaction • 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 • Methylation of Ammonia • Michael Addition • Nitration of Benzene • Nitriles Hydrolyze to Carboxylic Acids • Nucleophilic Aromatic Substitution • Nucleophilic Aromatic Substitution with Amine • 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 Alkylbenzene • Preparation of Amines • Prins Reaction • Pyrroles, Furans, and Thiophenes are Prepared from γ-Dicarbonyl Compounds • Reactions of Aldehydes and Ketones • Reactions of Alkyl Halides with Reducing Metals • Reactions of Amines • Reactions of Benzene and Substituted Benzenes • Reductive Amination • Reductive Amination • Reductive Removal of a Diazonium Group • Reformatsky Reaction • Reverse Sulfonation——Hydrolysis • Ritter Reaction • Robinson Annulation • Schlosser Modification of the Wittig Reaction • Schmidt Reaction • Specialized Acylation Reagents-Ketenes • Stille Coupling • Stobbe Condensation • Strecker Synthesis • Substitution and Elimination Reactions of Alkyl Halides • Sulfonation of Benzene • Suzuki Coupling • Tebbe Olefination • The Acylium Ion Attack Benzene to Form Phenyl Ketones • The Claisen Rearrangement • The Cycloaddition of Dienes to Alkenes Gives Cyclohexenes • The Nitro Group Conver to the Amino Function • 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 • Thorpe-Ziegler Reaction • Ugi Reaction • Use 1,3-dithiane to Prepare of α-Hydroxyketones • Vilsmeier-Haack Reaction • Wittig Reaction • Wolff-Kishner Reduction
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