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[ CAS No. 1017221-34-9 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 1017221-34-9
Chemical Structure| 1017221-34-9
Chemical Structure| 1017221-34-9
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Quality Control of [ 1017221-34-9 ]

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Product Details of [ 1017221-34-9 ]

CAS No. :1017221-34-9 MDL No. :MFCD09882493
Formula : C11H18N4O Boiling Point : -
Linear Structure Formula :- InChI Key :PCBIQPFJSIIXGG-UHFFFAOYSA-N
M.W : 222.29 Pubchem ID :24253284
Synonyms :

Calculated chemistry of [ 1017221-34-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 16
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.55
Num. rotatable bonds : 3
Num. H-bond acceptors : 3.0
Num. H-bond donors : 2.0
Molar Refractivity : 70.87
TPSA : 65.62 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -7.83 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.7
Log Po/w (XLOGP3) : -0.25
Log Po/w (WLOGP) : -0.98
Log Po/w (MLOGP) : -0.16
Log Po/w (SILICOS-IT) : -0.04
Consensus Log Po/w : 0.06

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.14
Solubility : 16.1 mg/ml ; 0.0724 mol/l
Class : Very soluble
Log S (Ali) : -0.67
Solubility : 47.5 mg/ml ; 0.214 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.69
Solubility : 4.54 mg/ml ; 0.0204 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.21

Safety of [ 1017221-34-9 ]

Signal Word:Warning Class:
Precautionary Statements:P280-P305+P351+P338 UN#:
Hazard Statements:H317-H319 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 1017221-34-9 ]

* 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.

  • Downstream synthetic route of [ 1017221-34-9 ]

[ 1017221-34-9 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 747354-44-5 ]
  • [ 1017221-34-9 ]
YieldReaction ConditionsOperation in experiment
80.7% With hydrogenchloride; iron In ethanol; water at 80℃; for 3h; 5 4.1.11. General procedure for preparation of compounds (18a-c, 18d-g,19a-g, 20a-c and 21a-c) General procedure: To the solution of 14a-c, 14e-g, 15a-g, 16a-c or 17a-c (0.005mol) in ethanol/water (9:1, 30mL) was added hydrochloric acid (1.0mL) and iron powder (1.12g, 0.02mol). The resulting mixture was heated at 80°C for 3h, filtered through celite and concentrated to remove ethanol. The aqueous solution was extracted with ethyl acetate (3×100mL) and the combined organic layers were washed with water, brine, dried over Na2SO4 and concentrated to gain 18a-c, 18e-g, 19a-g, 20a-c or 21a-c
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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 • 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 • 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 • Appel Reaction • Azide Reduction by LiAlH4 • Azide Reduction by LiAlH4 • Base-Catalyzed Hydration of α,β -Unsaturated Aldehydes and Ketones • Basicity of Amines • Buchwald-Hartwig C-N Bond and C-O Bond Formation Reactions • Carboxylic Acids React with Alcohols to Form Esters • Chan-Lam Coupling Reaction • Chichibabin Reaction • Chloroalkane Synthesis with SOCI2 • Chromium Reagents for Alcohol Oxidation • Chugaev Reaction • Claisen Condensations Produce β-Dicarbonyl Compounds • Claisen Condensations Produce β-Dicarbonyl Compounds • Convert Esters into Aldehydes Using a Milder Reducing Agent • Convert Haloalkanes into Alcohols by SN2 • Corey-Kim Oxidation • Decarboxylation of 3-Ketoacids Yields Ketones • Decomposition of Lithium Aluminum Hydride by Protic Solvents • Dess-Martin Oxidation • Diazotization Reaction • DIBAL Attack Nitriles to Give Ketones • Enamine Formation • 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 Alkylations Using Alcohols • Geminal Diols and Acetals Can Be Hydrolyzed to Carbonyl Compounds • Grignard Reagents Transform Esters into Alcohols • Grignard Reagents Transform Esters into Alcohols • 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 • Hantzsch Pyridine Synthesis • 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 • Hofmann Elimination • Hofmann Rearrangement • 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 • Hydrolysis of Haloalkanes • Hydrolysis of Imines to Aldehydes and Ketones • Imine Formation from Amines and Aldehydes or Ketones • Jones Oxidation • Ketones Undergo Mixed Claisen Reactions to Form β-Dicarbonyl Compounds • Leuckart-Wallach Reaction • Mannich Reaction • Martin's Sulfurane Dehydrating Reagent • Methylation of Ammonia • Methylation of Ammonia • Mitsunobu Reaction • Moffatt Oxidation • Nitrosation of Amines • Osmium Tetroxide Reacts with Alkenes to Give Vicinal Diols • Osmium TetroxideReacts with Alkenes to Give Vicinal Diols • Oxidation of Alcohols by DMSO • Oxymercuration-Demercuration • Peptide Bond Formation with DCC • Petasis Reaction • Preparation of Alcohols • Preparation of Alkenes by Dehydration of Alcohols • Preparation of Alkenes by Dehydration of Alcohols • Preparation of Alkoxides with Alkyllithium • Preparation of Amines • Preparation of LDA • Primary Ether Cleavage with Strong Nucleophilic Acids • Pyridines React with Grignard or Organolithium Reagents • Reactions of Alcohols • Reactions of Amines • Reactions with Organometallic Reagents • Reduction of an Amide to an Amine • Reduction of an Amide to an Amine • 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 Amination • Reductive Amination • Ring Opening of an Oxacyclopropane by Lithium Aluminum Hydride • Ring Opening of Azacyclopropanes • Ring Opening of Azacyclopropanes • Ring Opening of Oxacyclobutanes • Ritter Reaction • Sharpless Olefin Synthesis • Specialized Acylation Reagents-Vilsmeier Reagent • Strecker Synthesis • Swern Oxidation • Synthesis of 2-Amino Nitriles • Synthesis of Alcohols from Tertiary Ethers • Synthesis of an Alkyl Sulfonate • 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 • Williamson Ether Syntheses
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