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[ CAS No. 2439-77-2 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 2439-77-2
Chemical Structure| 2439-77-2
Structure of 2439-77-2 * Storage: {[proInfo.prStorage]}

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Product Details of [ 2439-77-2 ]

CAS No. :2439-77-2 MDL No. :MFCD00017120
Formula : C8H9NO2 Boiling Point : -
Linear Structure Formula :- InChI Key :MNWSGMTUGXNYHJ-UHFFFAOYSA-N
M.W : 151.16 Pubchem ID :75540
Synonyms :

Calculated chemistry of [ 2439-77-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.12
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 41.03
TPSA : 52.32 ?2

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) : -6.61 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.47
Log Po/w (XLOGP3) : 0.86
Log Po/w (WLOGP) : 0.79
Log Po/w (MLOGP) : 0.91
Log Po/w (SILICOS-IT) : 0.97
Consensus Log Po/w : 1.0

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.59
Solubility : 3.88 mg/ml ; 0.0257 mol/l
Class : Very soluble
Log S (Ali) : -1.54
Solubility : 4.34 mg/ml ; 0.0287 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.1
Solubility : 1.21 mg/ml ; 0.008 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 2439-77-2 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338-P304+P340-P405-P501 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 2439-77-2 ]

* 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 [ 2439-77-2 ]

[ 2439-77-2 ] Synthesis Path-Downstream   1~4

  • 1
  • [ 2439-77-2 ]
  • [ 6609-56-9 ]
YieldReaction ConditionsOperation in experiment
92% General procedure: BrCCl3 (900 mg, 4.6 mmol) was added to PPh3 (1.22 g, 4.6 mmol) in dry CH2Cl2 (12 mL) and the resulting mixture was stirred at room temperature for 20 min, during which time the solution turned from yellow to red-brownish in colour.Thereafter, 3-chlorobenzamide (1i, 500 mg, 3.2 mmol) was added. Thereaction mixture was heated under reflux for 25 min. Then, dry Et3N (465 mg, 4.6 mmol) was added dropwise with a syringe over 1 min.The reaction mixture was heated under reflux for 12 h. Thereafter,it was cooled to room temperature and added to cold water (50 mL).The mixture was extracted with dichloromethane (2 × 30 mL) and chloroform (30 mL). The combined organic phases were dried over anhydrous MgSO4, concentrated under reduced pressure and subjected to column chromatography on silica gel (CH2Cl2/hexane 4 : 1) to give 3-chlorobenzonitrile (2i, 320 mg, 72%) as a colourless solid.
  • 2
  • [ 6609-56-9 ]
  • [ 2439-77-2 ]
YieldReaction ConditionsOperation in experiment
91% With lithium hexamethyldisilazane; In diethyl ether; at 0 - 20℃; for 48.0833 - 72.0833h; At 00C anhydrous ether was introduced to flask under Ar, LiHMDS (94 ml, 93.9 mmol) was then introduced and stirred for 5 mins. <strong>[6609-56-9]2-methoxy-benzonitrile</strong> (5g, 37.6 mmol) was added and the mixture was stirred at room temperature for 2-3 days. Upon completion of the reaction solvent was removed and 200 mL cold 1N HCI was added and stirred. The aqueous layer was extracted with Et2O, then adjust the pH was adjusted by 6N NaOH to 13. Extraction with CH2CI2, dried over Na2SO4 and filtered. Upon concentration the above benzamidine compound was obtained in 91% yield.
82% With cobalt(II) chloride hexahydrate; oxygen; ethylenediamine; zinc; In neat (no solvent); at 120℃; under 3800.26 Torr; for 12h;Autoclave; General procedure: The reaction was carried out in a 100-mL stainless steel autoclave. Phenylcyanide (0.10 g, 1.00 mmol) was added to a mixture of ethylenediamine (0.12 g, 2.00 mmol), CoCl26H2O (0.24 g, 1.00 mmol) and Zn (0.07 g, 1.00 mmol) and the vessel was placed in an autoclave. For some of the reactions that were carried out in solvent, 5 mL of solvent was also added. The autoclave was pressurized to 5.00 atm with O2. The mixture was stirred in a preheated oil bath at 120 C for 12 h. Then, the reaction mixture was cooled to room temperature and the product was purified by column chromatography on silica gel using n-hexane:CH2Cl2 (1:1) to give the benzamide(88 % yield).
61% With C12H24O16Ru3*2H2O; In water; at 110℃; for 4h;Schlenk technique; Inert atmosphere; Autoclave;Catalytic behavior; General procedure: Hydration reactions were carried out in Schlenk tube under N2atmosphere. The reaction mixture was prepared dissolving 5 mg(6.5 lmol) of catalyst 2 in 3 mL of H2O. The mixture was degassedand 1.5 mmol of corresponding acetonitrile substrate was addedwith micropipette to stirred solution. The reaction was allowedfor heating at 110 C using oil bath or microwave-assisted heating.The isomerization reactions of allylic alcohols were conductedSchlenk tube under N2 atmosphere. The reaction mixture wasprepared dissolving 3 mg (3.9 lmol) of catalyst 2 in 2 mL ofappropriate solvent (DMF, EtOH or H2O). The mixture wasdegassed and 1 mmol of corresponding allylic alcohol substratewas added with micropipette to stirred solution. The reactionwas allowed for heating using oil bath.The reaction solutions were analyzed by regular sampling usingGC/FID (Hewlett Packard) equipped with Beta DEX 120(30 m 0.25 mm 0.25 lm) 30 m long column. The degrees ofconversion were calculated on the basis of the ratio of areas ofthe substrate material and the products determined from correspondingchromatograms. The optimization of chromatographicmethods and the calibration procedures for detection of productsas well as substrates were realized by injection of authenticcommercial samples.
50% With copper(l) iodide; caesium carbonate; 1,8-diazabicyclo[5.4.0]undec-7-ene; In nitromethane; water; at 20 - 100℃; for 2h; To a nitromethane (0.1 mL) solution of 4-methoxybenzonitrile (1f) (30 mg, 0.225 mmol) were addedH2O (1.0 mL), DBU (69 mg, 0.436 mmol), copper (I) iodide (9 mg, 0.0451 mmol), cesium (I)carbonate (37 mg, 0.113 mmol) at room temperature. The reaction mixture was heated at 100 C for2 h and then poured into water (50 mL). The organic layer was separated and the aqueous layer wasextracted with AcOEt. The combined organic layer was dried over MgSO4. The solvent wasremoved under reduced pressure. The residue was purified by preparative TLC on silica gel elutingwith AcOEt-n-hexane (1:1) to give 2-methoxybenzamide (2f)S5 (17 mg, 50%) as pale yellow powders.mp 123-125 C,
92%Chromat. General procedure: 0.6 mmol benzonitrile and 0.6 mmol DMSO were solved in 3 mL EtOH and pumped into inlet A, 50 μL 1 M NaOH (aq) solved in 1 mL EtOH and pumped into inlet B, 30% H2O2 (aq) was solved in 7 mL ethanol and pumped into inlet C (flow rate A: B: C = 1.54 μl/min:0.46 μl/min:0.3 μl/min for a 400s residence time). The whole system was maintained on 25 C. The flow system was equilibrated for 30 min, then the product stream was quenched and collected in a glass vessel with saturated aqueous NaHSO3 in it for 2 h. After being filtered, 5.0 ml of this solution was injected to the HPLC instrument for analysis. The conversion of the reaction was determined by relative area percentage of nitriles and corresponding amides. Conversion = Area (benzamide)/[Area (benzamide) + Area (benzonitrile)].
With 5% Pd/CeO2; In water; at 140℃; for 18h; Add 100mg Pd/CeO2 in 6g water (Pd load mass percentage: 5.0%,The mass percentage of the entire catalytic material in the mixture: 1.7%), 60 mg <strong>[6609-56-9]o-methoxybenzonitrile</strong> (mass percentage in the mixture: 1%), mixed uniformly; reacted at 140C for 18 hours,The conversion rate of <strong>[6609-56-9]o-methoxybenzonitrile</strong> is >99.0%,The corresponding selectivity of o-methoxybenzamide is >99.0%
With manganese(IV) oxide; iron(III) oxide; cobalt(II,III) oxide; In tert-Amyl alcohol; water; at 80℃; for 24h; To 6 g of tert-amyl alcohol, 100 mg of ferric oxide, 100 mg of tricobalt tetraoxide and 100 mg of manganese dioxide (mass percentage in the mixture: 4.6%), 60 mg <strong>[6609-56-9]o-methoxybenzonitrile</strong> (mass percentage in the mixture: 0.91% ), 200uL water (mass percentage in the mixture: 3.0%), mix well; react at 80C for 24 hours, the conversion rate of <strong>[6609-56-9]o-methoxybenzonitrile</strong> is 89.5%, the corresponding selectivity of o-methoxybenzamide is 99.0%.

  • 3
  • [ 6850-57-3 ]
  • [ 6609-56-9 ]
  • [ 2439-77-2 ]
  • 4
  • [ 612-16-8 ]
  • [ 6609-56-9 ]
  • [ 2439-77-2 ]
YieldReaction ConditionsOperation in experiment
19.3%; 80.7% With ammonium hydroxide; manganese(IV) oxide; oxygen; at 130℃; under 11251.1 Torr; for 30h;Autoclave; General procedure: The ammoxidation of alcohols and hydration of nitrileswere performed in a high-pressure steel autoclave reactorequipped with a PTFE bottle, magnetic stirrer (900 rpm), andan explosion-proof pressure sensor. For the ammoxidation ofalcohols, the as-prepared catalyst, aqueous ammonia(28%-30% NH3), and alcohols were added into a certainamount of t-amyl alcohol solvent in the reactor, then the autoclavewas sealed and purged with oxygen for two times to excludethe inside air. For the hydration of nitrile, the as-preparedcatalyst, nitrile, and water were added into a certain amount oft-amyl alcohol solvent in the reactor, then the autoclave wassealed and purged with N2 for two times to exclude the insideair. After that, the reactor was quickly heated to the desiredtemperature (the reaction temperature was measured by athermocouple in the autoclave) in an oil bath. After a desiredreaction time, the reactor was placed in an ice bath to quenchthe reaction. After separation of the solid catalyst by centrifugation,the liquid was analyzed with a Shimadzu GC-2014 gaschromatograph equipped with a flame ionization detector(FID) and an Agilent HP-6890 gas chromatograph-mass spectrometer,with ethylbenzene, bromobenzene, hexadecane, orbiphenyl used as internal standards. The gas-phase products,such as CO and CO2, were analyzed with a Fu Li-9790 gaschromatograph equipped with a thermal conductivity detector(TCD). Notably, no CO and CO2 signals were observed in TCDand total carbon balances were always >90.0% in this work.Safety Note: The high-pressure oxygen has been extensivelyused in the aerobic oxidations [21,22], and the reaction systemsin this work were out of the explosion limits of the reactants.For example, the explosion limit of benzyl alcohol is1.3%-13.0% in oxygen, and the concentration of benzyl alcoholin the gaseous phase in this work is in a 0-0.4% region, whichis out of the explosion limits. Furthermore, the fire and staticelectricity are not allowed to access the internal reactor forsafety reasons. In the kinetics study, the average reaction rateswere calculated from the moles of substrate converted pergram of catalyst in one hour (mmol gcat-1 h-1), with the conversionof substrate controlled to be lower than 20.0%.
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