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[ CAS No. 7712-28-9 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 7712-28-9
Chemical Structure| 7712-28-9
Chemical Structure| 7712-28-9
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Quality Control of [ 7712-28-9 ]

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Product Details of [ 7712-28-9 ]

CAS No. :7712-28-9 MDL No. :MFCD01820403
Formula : C11H10N2O3 Boiling Point : -
Linear Structure Formula :- InChI Key :HROJWOXFEZYMGL-UHFFFAOYSA-N
M.W : 218.21 Pubchem ID :151480
Synonyms :

Calculated chemistry of [ 7712-28-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 16
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.18
Num. rotatable bonds : 3
Num. H-bond acceptors : 5.0
Num. H-bond donors : 2.0
Molar Refractivity : 57.91
TPSA : 83.31 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.94 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.52
Log Po/w (XLOGP3) : 0.98
Log Po/w (WLOGP) : 1.35
Log Po/w (MLOGP) : 0.63
Log Po/w (SILICOS-IT) : 1.48
Consensus Log Po/w : 1.19

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.07
Solubility : 1.84 mg/ml ; 0.00842 mol/l
Class : Soluble
Log S (Ali) : -2.32
Solubility : 1.05 mg/ml ; 0.00481 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.94
Solubility : 0.248 mg/ml ; 0.00114 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.23

Safety of [ 7712-28-9 ]

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 [ 7712-28-9 ]

* 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 [ 7712-28-9 ]

[ 7712-28-9 ] Synthesis Path-Downstream   1~19

  • 1
  • [ 328-50-7 ]
  • [ 39145-59-0 ]
  • [ 7712-28-9 ]
  • 3
  • [ 328-50-7 ]
  • [ 95-54-5 ]
  • [ 7712-28-9 ]
YieldReaction ConditionsOperation in experiment
98% In ethanol; for 0.1h;Microwave irradiation; To a solution of 1.1g (10 mmoles) of o-fenilendiamina in ethanol (5 mL) in a microwave reaction tube was -ketoglutaric acid (1.5g; 10.30 mmol). The reaction mixture was irradiated with MW during 1 min. at 30 W followed by 5 min at 15 W. The crude product was filtered, washed with NaOH 5% and water. Compound 10 was obtained as a white solid (2.10, 98%) crystallized from ethanol; mp: 256-258 C; mp lit.: 257-258 C [2a,3]. IR (Film): 3435, 3102, 1730, 1666, 1608, 1502 cm-1.1H-NMR (300 MHz, DMSO-d6): 2.72 (t; J=6.30 Hz; 2H; CH2); 3.02 (t; J=6.30 Hz; 2H; CH2); 7.21-7.35 (m; 2H; ArH); 7.46 (t; J= 7.65 Hz; 1H; ArH), 7.69 (d; J= 8.06, 1H, ArH), 12.10 (bs; 1H; OH); 12.30 (bs; 1H; OH) ppm. 13C-NMR (75 MHz,DMSO-d6): delta 28.1; 30.4; 115.7; 123.5; 128.5; 129.9; 131.9, 132.1; 155.0 (C=N); 160.7; 174.4 (COOH) ppm. MS (m/z): 218.1.
98% In ethanol; for 0.0833333h;Microwave irradiation; General procedure: In a typical reaction, o-phenyldiamine (10mmol) and the corresponding dicarbonylic compound (10mmol) were dissolved in ethanol (5ml) in a reaction glass tube equipped with a screw cap and magnetic agitation. The reaction mixture was irradiated with microwaves (Anton Parr Monowave 300 reactor) at 30W for around 5-13min. After cooling, 10ml of ethanol was added to the reaction vessel. The product was recrystallized from ethanol, precipitating as a white solid.
95.7% In ethanol; at 20.0℃; for 1h; Weigh o-phenylenediamine (10.81 g, 0.10 mol),Add 250ml of absolute ethanol,After stirring at room temperature for 15 min to dissolve, 2-oxoglutaric acid (16.11 g, 0.10 mol) was added, which was formed as a milky white solid, stirring was continued for 1 h, and the reaction was completed. Filtering,A white solid was obtained, which was crystallized from ethanol to give 2-(3-oxo-3,4-dihydroquinoxalin-2-yl)propanoic acid (Compound 1) 20.73 g.95.7%
  • 4
  • [ 7712-28-9 ]
  • 3-(3-hydrazone-3,4-dihydro-quinoxalin-2-yl)propionic acid [ No CAS ]
  • 5
  • [ 7712-28-9 ]
  • ethyl 3-(3-(4-phenoxyphenoxy)quinoxalin-2-yl)propanoate [ No CAS ]
  • 6
  • [ 7712-28-9 ]
  • ethyl 3-(3-([1,1'-biphenyl]-4-yloxy)quinoxalin-2-yl)propanoate [ No CAS ]
  • 7
  • [ 7712-28-9 ]
  • 3-(3-((4'-bromo-[1,1'-biphenyl]-4-yl)oxy)quinoxalin-2-yl)propanoic acid [ No CAS ]
  • 8
  • [ 7712-28-9 ]
  • C20H20N2O4 [ No CAS ]
  • 9
  • [ 7712-28-9 ]
  • ethyl 3-(3-(4-nitrophenoxy)quinoxalin-2-yl)propanoate [ No CAS ]
  • 10
  • [ 7712-28-9 ]
  • ethyl 3-(3-((4'-bromo-[1,1'-biphenyl]-4-yl)oxy)quinoxalin-2-yl)propanoate [ No CAS ]
  • 11
  • [ 7712-28-9 ]
  • [ 91762-37-7 ]
  • 12
  • [ 7712-28-9 ]
  • 3-(3-((4'-bromo-[1,1'-biphenyl]-4-yl)oxy)quinoxalin-2-yl)propanohydrazide [ No CAS ]
  • 13
  • [ 7712-28-9 ]
  • C30H23BrN4O3 [ No CAS ]
  • 14
  • [ 7712-28-9 ]
  • 2-(2-(3-((4'-bromo-[1,1'-biphenyl]-4-yl)oxy)quinoxalin-2-yl)ethyl)-5-phenyl-1,3,4-oxadiazole [ No CAS ]
  • 15
  • [ 7712-28-9 ]
  • ethyl 3-(3-(4'-cyano-[1,1'-biphenyl]-4-yloxy)quinoxalin-2-yl)propanoate [ No CAS ]
  • 16
  • [ 64-17-5 ]
  • [ 7712-28-9 ]
  • [ 91807-20-4 ]
YieldReaction ConditionsOperation in experiment
95% With alumina methanesulfonic acid; at 120.0℃; for 0.166667h;Microwave irradiation; General procedure: In a typical reaction, AMA 2:3 (10mmol), the corresponding carboxylic acid (1mmol) and the alcohol (2ml) were mixed in the provided reaction glass tube equipped with a screw cap and magnetic agitation until a wet mixture was achieved. The reaction mixture was irradiated with microwaves (Anton Parr Monowave 300 reactor) at 120C for 10-25min. On cooling, the mixture was diluted with DCM (41mL), and filtered over celite. Then the filtrate was washed with Na2CO3 (ss) and water. The organic layer was dried over Na2SO4, filtered, and concentrated under reduced pressure to give the ester.
82.2% With sulfuric acid; at 78.0℃; Intermediate 1 (1.75 g, 8 mmol) was dissolved in 25 ml of ethanol, 0.1 ml of concentrated sulfuric acid was added, and refluxed at 78 C.At night, TLC detected that the reaction was completed. The reaction was quenched with ice water and the reaction was completely precipitated and neutralized with NaHCO3 to pH = 7.The mixture was filtered under EtOAc (EtOAc)EtOAc.PE/EA = 10/1 to 5/1 column chromatography, yielding 1.62 g of Compound 2 pure product, yield 82.2%.
  • 17
  • [ 7712-28-9 ]
  • Boc-Dap(NH<SUB>2</SUB>)-CONHMe [ No CAS ]
  • C20H27N5O5 [ No CAS ]
  • 18
  • [ 67-56-1 ]
  • [ 7712-28-9 ]
  • [ 21580-64-3 ]
YieldReaction ConditionsOperation in experiment
95% With alumina methanesulfonic acid; at 120.0℃; for 0.166667h;Microwave irradiation; In a typical reaction, AMA 2:3 (10mmol), the corresponding carboxylic acid (1mmol) and the alcohol (2ml) were mixed in the provided reaction glass tube equipped with a screw cap and magnetic agitation until a wet mixture was achieved. The reaction mixture was irradiated with microwaves (Anton Parr Monowave 300 reactor) at 120C for 10-25min. On cooling, the mixture was diluted with DCM (41mL), and filtered over celite. Then the filtrate was washed with Na2CO3 (ss) and water. The organic layer was dried over Na2SO4, filtered, and concentrated under reduced pressure to give the ester. 4.3.6.1 Methyl 3-(3-oxo-3,4-dihydroquinoxalin-2-yl)propanoate (23) (0075) Alcohol: Methanol. Reaction time: 10min. Yield: 95%. Mp: 208-209C. IR (cm-1): 1730, 1655, 1615, 1510, 1490, 1565. MS (m/z): 232.3. 1H-RMN (300MHz) delta (ppm) (DMSO-d6): 2.79 (t; J=7.01Hz; 2H; CH2); 3.06 (t; J=6.83Hz; 2H; CH2); 3.60 (s; 3H; OCH3); 7.23-7.33 (m; 2H; ArH); 7.48 (t; J=7.99Hz; 1H; ArH), 7.68 (d; J=8.40; 1H; ArH), 12.36 (s.a.; 1H; NH).13C-RMN (75MHz) delta (ppm) (DMSO-d6): 28.0 (CH2); 29.8 (CH2); 51.8 (OCH3); 115.7; 123.6; 128.6; 130.0; 131.9; 132.2; 155.0 (C=N); 160.4 (C=O); 173.4 (CO).
  • 19
  • [ 7712-28-9 ]
  • [ 67-63-0 ]
  • propan-2-yl 3-(3-oxo-3,4-dihydroquinoxalin-2-yl)propanoate [ No CAS ]
YieldReaction ConditionsOperation in experiment
90% With alumina methanesulfonic acid; at 120.0℃; for 0.166667h;Microwave irradiation; General procedure: In a typical reaction, AMA 2:3 (10mmol), the corresponding carboxylic acid (1mmol) and the alcohol (2ml) were mixed in the provided reaction glass tube equipped with a screw cap and magnetic agitation until a wet mixture was achieved. The reaction mixture was irradiated with microwaves (Anton Parr Monowave 300 reactor) at 120C for 10-25min. On cooling, the mixture was diluted with DCM (41mL), and filtered over celite. Then the filtrate was washed with Na2CO3 (ss) and water. The organic layer was dried over Na2SO4, filtered, and concentrated under reduced pressure to give the ester.
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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 • Amide Hydrolysis • Amide Hydrolysis • Anhydride Hydrolysis • Appel Reaction • Arndt-Eistert Homologation • Base-Catalyzed Hydration of α,β -Unsaturated Aldehydes and Ketones • 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 • 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 • Dess-Martin Oxidation • 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 • 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 • Hydrolysis of Haloalkanes • Jones Oxidation • Ketones Undergo Mixed Claisen Reactions to Form β-Dicarbonyl Compounds • Martin's Sulfurane Dehydrating Reagent • Mitsunobu Reaction • Moffatt Oxidation • Nitriles Hydrolyze to Carboxylic Acids • 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 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 Amines • Preparation of Carboxylic Acids • Primary Ether Cleavage with Strong Nucleophilic Acids • Reactions of Alcohols • Reactions of Amines • 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 • Ring Opening of an Oxacyclopropane by Lithium Aluminum Hydride • Ritter Reaction • Schmidt Reaction • Sharpless Olefin Synthesis • Specialized Acylation Reagents-Ketenes • Swern Oxidation • Synthesis of Alcohols from Tertiary Ethers • Synthesis of an Alkyl Sulfonate • The Conversion of Carboxylic Acids into Acyl Halides • 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
Historical Records

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[ 7712-28-9 ]

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