Home Cart 0 Sign in  
X

[ CAS No. 79421-44-6 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 79421-44-6
Chemical Structure| 79421-44-6
Chemical Structure| 79421-44-6
Structure of 79421-44-6 * Storage: {[proInfo.prStorage]}

Please Login or Create an Account to: See VIP prices and availability

Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Search after Editing

* Storage: {[proInfo.prStorage]}

* Shipping: {[proInfo.prShipping]}

Quality Control of [ 79421-44-6 ]

Related Doc. of [ 79421-44-6 ]

Alternatived Products of [ 79421-44-6 ]
Product Citations

Product Details of [ 79421-44-6 ]

CAS No. :79421-44-6 MDL No. :MFCD05864666
Formula : C12H15NO2 Boiling Point : -
Linear Structure Formula :- InChI Key :XORVVRSWELVXLH-UHFFFAOYSA-N
M.W : 205.25 Pubchem ID :12717446
Synonyms :

Calculated chemistry of [ 79421-44-6 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.42
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 62.44
TPSA : 40.54 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) : 1.77
Log Po/w (XLOGP3) : 1.38
Log Po/w (WLOGP) : 1.08
Log Po/w (MLOGP) : 1.04
Log Po/w (SILICOS-IT) : 1.79
Consensus Log Po/w : 1.41

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.15
Solubility : 1.47 mg/ml ; 0.00715 mol/l
Class : Soluble
Log S (Ali) : -1.83
Solubility : 3.0 mg/ml ; 0.0146 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.27
Solubility : 1.1 mg/ml ; 0.00536 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.68

Safety of [ 79421-44-6 ]

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 [ 79421-44-6 ]

* 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 [ 79421-44-6 ]

[ 79421-44-6 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 5382-16-1 ]
  • [ 459-57-4 ]
  • [ 79421-44-6 ]
YieldReaction ConditionsOperation in experiment
61% With potassium carbonate In N,N-dimethyl-formamide at 70℃; for 37 h; Inert atmosphere 4-Hydroxypiperidine (6.24 g, 0.06 mol),4-Fluorobenzaldehyde (5 g, 0.04 mol)And K2CO3 (8.44 g, 0.06 mol)Was dissolved in dimethylformamide (150 mL)And stirred at 70 & lt; 0 & gt; C for 37 hours under a nitrogen atmosphere,K2CO3 was removed by suction filtration and the dimethylformamide was vaporized.Then, it was dried in a vacuum oven at 80 for 12 hours and then purified by a chromatographic method to obtain 4- (4-hydroxypiperidin-1-yl) benzaldehyde. [Yield = 61percent.
52% With sodium carbonate In N,N-dimethyl-formamide at 70 - 80℃; for 8 h; Dimethylformamide (15 mL) was added to 4-fluorobenzaldehyde (1.5 g, 0.012 mol) and sodium carbonate (2.5 g, 0.018 mol). Piperidin-4-ol (1.47 g, 0.015 mol) was slowly added dropwise thereto, followed by stirring for 8 hours at 70 to 80°C. Dichloromethane was added to the reaction solution, and the mixture was washed with an aqueous solution of saturated sodium bicarbonate. The organic layer was separated, dried over anhydrous sodium sulfate, filtered and distilled under reduced pressure. The resulting residue was crystallized with n-hexane to obtain the title compound (1 .5 g, yield: 52percent). 'H-NMR(300 MHZ, DMSO-d6) δ 1 .40 (m, 2H), 1.79 (m, 2H), 3.10 (m, 2H), 3.75 (m, 3H), 4.77 (d, 1H), 7.02 (d, 2H), 7.68 (d, 2H), 9.67 (s, 1 H)
Reference: [1] Synthesis, 1981, # 8, p. 606 - 608
[2] CrystEngComm, 2016, vol. 18, # 31, p. 5832 - 5841
[3] Patent: KR101797358, 2017, B1, . Location in patent: Paragraph 0086; 0087
[4] Patent: WO2013/100631, 2013, A1, . Location in patent: Page/Page column 18
[5] Journal of the American Chemical Society, 1994, vol. 116, # 23, p. 10498 - 10506
Recommend Products
Same Skeleton Products

Technical Information

• 1,4-Addition of an Amine to a Conjugated Enone • 1,4-Addition of an Amine to a Conjugated Enone • 1,4-Additions of Organometallic Reagents • Acetal Formation • 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 • Aldehydes May Made by Terminal Alkynes Though Hydroboration-oxidation • Aldol Addition • Aldol Condensation • Alkene Hydration • Alkene Hydration • Alkenes React with Ozone to Produce Carbonyl Compounds • Alkylation of Aldehydes or Ketones • Amides Can Be Converted into Aldehydes • Appel Reaction • Barbier Coupling Reaction • Base-Catalyzed Hydration of α,β -Unsaturated Aldehydes and Ketones • Baylis-Hillman Reaction • Benzylic Oxidation • Birch Reduction • Birch Reduction of Benzene • Blanc Chloromethylation • Bucherer-Bergs Reaction • Buchwald-Hartwig C-N Bond and C-O Bond Formation Reactions • 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 • 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 Aldonic Acid into the Lower Aldose by Oxidative Decarboxylation • Convert Esters into Aldehydes Using a Milder Reducing Agent • Convert Haloalkanes into Alcohols by SN2 • Corey-Chaykovsky Reaction • Corey-Fuchs Reaction • Corey-Kim Oxidation • Cyanohydrins can be Convert to Carbonyl Compounds under Basic Conditions • Decarboxylation of 3-Ketoacids Yields Ketones • Decomposition of Lithium Aluminum Hydride by Protic Solvents • Deoxygenation of the Carbonyl Group • Deprotonation of a Carbonyl Compound at the α -Carbon • Deprotonation of Methylbenzene • Dess-Martin Oxidation • DIBAL Attack Nitriles to Give Ketones • Directing Electron-Donating Effects of Alkyl • Dithioacetal Formation • Electrophilic Chloromethylation of Polystyrene • Enamine Formation • Enamines Can Be Used to Prepare Alkylated Aldehydes • Enol-Keto Equilibration • 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 • 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 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 Reaction • 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 • Hantzsch Dihydropyridine 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 • Hydroboration of a Terminal Alkyne • Hydroboration-Oxidation • Hydroboration-Oxidation • Hydrogenation by Palladium on Carbon Gives the Saturated Carbonyl Compound • Hydrogenation to Cyclohexane • Hydrogenolysis of Benzyl Ether • Hydrolysis of Haloalkanes • Hydrolysis of Imines to Aldehydes and Ketones • Imine Formation from Amines and Aldehydes or Ketones • Jones Oxidation • Julia-Kocienski Olefination • Ketones Undergo Mixed Claisen Reactions to Form β-Dicarbonyl Compounds • Knoevenagel Condensation • Leuckart-Wallach Reaction • Lithium Organocuprate may Add to the α ,β -Unsaturated Carbonyl Function in 1,4-Fashion • Martin's Sulfurane Dehydrating Reagent • McMurry Coupling • Meerwein-Ponndorf-Verley Reduction • Mitsunobu Reaction • Moffatt Oxidation • Mukaiyama Aldol Reaction • Nitration of Benzene • Nozaki-Hiyama-Kishi Reaction • 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 Alcohols to Carbonyl Compounds • Oxidation of Aldehydes Furnishes Carboxylic Acids • Oxidation of Alkyl-substituted Benzenes Gives Aromatic Ketones • Oxymercuration-Demercuration • Passerini Reaction • Paternò-Büchi Reaction • Periodic Acid Degradation of Sugars • Petasis Reaction • Phenylhydrazone and Phenylosazone Formation • Pictet-Spengler Tetrahydroisoquinoline Synthesis • Preparation of Alcohols • Preparation of Aldehydes and Ketones • 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 • Primary Ether Cleavage with Strong Nucleophilic Acids • Prins Reaction • Pyrroles, Furans, and Thiophenes are Prepared from γ-Dicarbonyl Compounds • Reactions of Alcohols • Reactions of Aldehydes and Ketones • Reactions of Amines • Reactions of Benzene and Substituted Benzenes • Reactions with Organometallic Reagents • Reduction of an Ester to an Alcohol • Reduction of an Ester to an Aldehyde • 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 Removal of a Diazonium Group • Reformatsky Reaction • Reverse Sulfonation——Hydrolysis • Ring Opening of an Oxacyclopropane by Lithium Aluminum Hydride • Ritter Reaction • Schlosser Modification of the Wittig Reaction • Schmidt Reaction • Selective Eduction of Acyl Chlorides to Produce Aldehydes • Sharpless Olefin Synthesis • Stetter Reaction • Stobbe Condensation • Strecker Synthesis • Sulfonation of Benzene • Swern Oxidation • Synthesis of 2-Amino Nitriles • Synthesis of Alcohols from Tertiary Ethers • Synthesis of an Alkyl Sulfonate • 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 Nucleophilic Opening of Oxacyclopropanes • 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 • Vicinal Anti Dihydroxylation of Alkenes • Vilsmeier-Haack Reaction • Williamson Ether Syntheses • Wittig Reaction • Wolff-Kishner Reduction
Historical Records

Related Functional Groups of
[ 79421-44-6 ]

Aryls

Chemical Structure| 34595-26-1

[ 34595-26-1 ]

2-(Piperidin-1-yl)benzaldehyde

Similarity: 0.87

Chemical Structure| 53566-95-3

[ 53566-95-3 ]

4,4'-(Phenylazanediyl)dibenzaldehyde

Similarity: 0.80

Chemical Structure| 406233-26-9

[ 406233-26-9 ]

4-(4,4-Dimethylpiperidin-1-yl)benzoic acid

Similarity: 0.80

Chemical Structure| 1424-69-7

[ 1424-69-7 ]

4-(Dimethylamino)-3-methylbenzaldehyde

Similarity: 0.77

Chemical Structure| 23351-05-5

[ 23351-05-5 ]

4-(1H-Pyrrol-1-yl)benzaldehyde

Similarity: 0.77

Aldehydes

Chemical Structure| 34595-26-1

[ 34595-26-1 ]

2-(Piperidin-1-yl)benzaldehyde

Similarity: 0.87

Chemical Structure| 33985-71-6

[ 33985-71-6 ]

1,2,3,5,6,7-Hexahydropyrido[3,2,1-ij]quinoline-9-carbaldehyde

Similarity: 0.81

Chemical Structure| 53566-95-3

[ 53566-95-3 ]

4,4'-(Phenylazanediyl)dibenzaldehyde

Similarity: 0.80

Chemical Structure| 1424-69-7

[ 1424-69-7 ]

4-(Dimethylamino)-3-methylbenzaldehyde

Similarity: 0.77

Chemical Structure| 23351-05-5

[ 23351-05-5 ]

4-(1H-Pyrrol-1-yl)benzaldehyde

Similarity: 0.77

Alcohols

Chemical Structure| 142752-12-3

[ 142752-12-3 ]

1-(4-Aminophenyl)piperidin-4-ol

Similarity: 0.76

Chemical Structure| 93290-93-8

[ 93290-93-8 ]

2,2-Dihydroxy-1-(4-(piperidin-1-yl)phenyl)ethanone

Similarity: 0.75

Chemical Structure| 63149-33-7

[ 63149-33-7 ]

8-Hydroxy-1,2,3,5,6,7-hexahydropyrido[3,2,1-ij]quinoline-9-carbaldehyde

Similarity: 0.70

Chemical Structure| 115662-09-4

[ 115662-09-4 ]

8-Hydroxy-1,1,7,7-tetramethyl-1,2,3,5,6,7-hexahydropyrido[3,2,1-ij]quinoline-9-carbaldehyde

Similarity: 0.68

Chemical Structure| 3077-12-1

[ 3077-12-1 ]

2,2'-(p-Tolylazanediyl)diethanol

Similarity: 0.68

Related Parent Nucleus of
[ 79421-44-6 ]

Aliphatic Heterocycles

Chemical Structure| 34595-26-1

[ 34595-26-1 ]

2-(Piperidin-1-yl)benzaldehyde

Similarity: 0.87

Chemical Structure| 406233-26-9

[ 406233-26-9 ]

4-(4,4-Dimethylpiperidin-1-yl)benzoic acid

Similarity: 0.80

Chemical Structure| 142752-12-3

[ 142752-12-3 ]

1-(4-Aminophenyl)piperidin-4-ol

Similarity: 0.76

Chemical Structure| 26586-27-6

[ 26586-27-6 ]

3-Amino-4-(piperidin-1-yl)benzoic acid

Similarity: 0.76

Chemical Structure| 85803-62-9

[ 85803-62-9 ]

2-(4-Methylpiperazin-1-yl)benzaldehyde

Similarity: 0.75

Piperidines

Chemical Structure| 34595-26-1

[ 34595-26-1 ]

2-(Piperidin-1-yl)benzaldehyde

Similarity: 0.87

Chemical Structure| 406233-26-9

[ 406233-26-9 ]

4-(4,4-Dimethylpiperidin-1-yl)benzoic acid

Similarity: 0.80

Chemical Structure| 142752-12-3

[ 142752-12-3 ]

1-(4-Aminophenyl)piperidin-4-ol

Similarity: 0.76

Chemical Structure| 26586-27-6

[ 26586-27-6 ]

3-Amino-4-(piperidin-1-yl)benzoic acid

Similarity: 0.76

Chemical Structure| 93290-93-8

[ 93290-93-8 ]

2,2-Dihydroxy-1-(4-(piperidin-1-yl)phenyl)ethanone

Similarity: 0.75

; ;