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[ CAS No. 519-32-4 ]

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3d Animation Molecule Structure of 519-32-4
Chemical Structure| 519-32-4
Chemical Structure| 519-32-4
Structure of 519-32-4 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 519-32-4 ]

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Alternatived Products of [ 519-32-4 ]

Product Details of [ 519-32-4 ]

CAS No. :519-32-4 MDL No. :MFCD00022834
Formula : C8H10N4O2 Boiling Point : -
Linear Structure Formula :- InChI Key :LPHGQDQBBGAPDZ-UHFFFAOYSA-N
M.W :194.19 Pubchem ID :1326
Synonyms :

Calculated chemistry of [ 519-32-4 ]

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.38
Num. rotatable bonds : 0
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 52.04
TPSA : 61.82 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) : -7.53 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.35
Log Po/w (XLOGP3) : -0.07
Log Po/w (WLOGP) : -1.03
Log Po/w (MLOGP) : -0.19
Log Po/w (SILICOS-IT) : -0.5
Consensus Log Po/w : -0.09

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.48
Solubility : 6.5 mg/ml ; 0.0335 mol/l
Class : Very soluble
Log S (Ali) : -0.78
Solubility : 32.5 mg/ml ; 0.167 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.67
Solubility : 41.5 mg/ml ; 0.214 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.03

Safety of [ 519-32-4 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P280-P305+P351+P338-P304+P340 UN#:
Hazard Statements:H302 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 519-32-4 ]

* 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 [ 519-32-4 ]

[ 519-32-4 ] Synthesis Path-Downstream   1~40

  • 1
  • [ 908094-01-9 ]
  • [ 1198-33-0 ]
  • [ 519-32-4 ]
YieldReaction ConditionsOperation in experiment
With diethyl ether
  • 2
  • [ 61541-46-6 ]
  • [ 60100-09-6 ]
  • [ 519-32-4 ]
YieldReaction ConditionsOperation in experiment
With formic acid
  • 3
  • [ 104509-81-1 ]
  • [ 60100-09-6 ]
  • [ 519-32-4 ]
  • [ 27038-96-6 ]
  • 5
  • [ 519-32-4 ]
  • 1,3,9-trimethyl-8-nitroxanthine [ No CAS ]
YieldReaction ConditionsOperation in experiment
23% With nitronium tetrafluoborate; acetic acid at 80℃; for 1h;
  • 6
  • [ 84346-90-7 ]
  • [ 886-38-4 ]
  • [ 14961-31-0 ]
  • [ 519-32-4 ]
YieldReaction ConditionsOperation in experiment
With triethylamine; acetonitrile 1.) 1 h; 2.) 1 h; Yield given. Multistep reaction. Yields of byproduct given;
  • 7
  • [ 84346-94-1 ]
  • [ 886-38-4 ]
  • [ 30237-79-7 ]
  • [ 519-32-4 ]
YieldReaction ConditionsOperation in experiment
With triethylamine In acetonitrile 1.) 1 h; 2.) 1 h; Yield given. Yields of byproduct given;
  • 8
  • [ 84346-81-6 ]
  • [ 886-38-4 ]
  • [ 14961-31-0 ]
  • [ 519-32-4 ]
YieldReaction ConditionsOperation in experiment
With triethylamine In acetonitrile 1.) 1 h; 2.) 1 h; Yield given. Yields of byproduct given;
  • 9
  • [ 1811-38-7 ]
  • [ 77-78-1 ]
  • [ 519-32-4 ]
YieldReaction ConditionsOperation in experiment
With 1,8-diazabicyclo[5.4.0]undec-7-ene 1.) MeCN, 5 h, reflux; 2.) r.t., 0.5 h; Yield given. Multistep reaction;
  • 10
  • [ 519-32-4 ]
  • [ 7464-93-9 ]
YieldReaction ConditionsOperation in experiment
With potassium dihydrogenphosphate; dihydrogen peroxide In water Irradiation;
Multi-step reaction with 2 steps 1: 23 percent / glacial acetic acid, nitronium tetrafluoroborate / 1 h / 80 °C 2: 10 percent / 1 N NaOH / 1 h / 90 °C
  • 11
  • [ 519-32-4 ]
  • C8H11N4O3 [ No CAS ]
YieldReaction ConditionsOperation in experiment
With hydroxide In water at 20℃;
  • 12
  • [ 519-32-4 ]
  • C8H10N4O2(1+) [ No CAS ]
YieldReaction ConditionsOperation in experiment
With SO4-. radical In water at 20℃;
YieldReaction ConditionsOperation in experiment
With phosphonium iodide; hydrogen iodide
  • 16
  • [ 58-55-9 ]
  • [ 519-32-4 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1: 87.3 percent / NaH / dimethylformamide / Ambient temperature 2: 83 percent / 2 h / 140 °C 3: Et3N / acetonitrile / 1.) 1 h; 2.) 1 h
Multi-step reaction with 3 steps 1: 82.9 percent / NaH / dimethylformamide / Ambient temperature 2: 82 percent / 2 h / 140 °C 3: 1.) MeCN, Et3N; 2.) MeCN / 1.) 1 h; 2.) 1 h
  • 17
  • [ 39908-33-3 ]
  • [ 519-32-4 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: 82 percent / 2 h / 140 °C 2: 1.) MeCN, Et3N; 2.) MeCN / 1.) 1 h; 2.) 1 h
  • 18
  • [ 27231-68-1 ]
  • [ 519-32-4 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: 83 percent / 2 h / 140 °C 2: Et3N / acetonitrile / 1.) 1 h; 2.) 1 h
  • 19
  • [ 5440-00-6 ]
  • [ 519-32-4 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 2: concentrated aqueous HCl 3: Raney nickel; H2O
  • 20
  • [ 99768-60-2 ]
  • [ 519-32-4 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: concentrated aqueous HCl 2: Raney nickel; H2O
  • 21
  • [ 769-42-6 ]
  • [ 519-32-4 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 5 steps 1: POCl3 2: water 3: aqueous HCl; ethanol 4: Raney nickel; methanol / Hydrogenation 5: formic acid
Multi-step reaction with 5 steps 1: trichlorophosphate / water / 1 h / Inert atmosphere; Reflux 2: sulfuric acid; nitric acid / 2 h 3: dichloromethane; water; chloroform / 1 h / 20 °C / Inert atmosphere 4: palladium 10% on activated carbon; hydrogen / methanol 5: 3 h / Reflux; Inert atmosphere
  • 22
  • [ 6642-31-5 ]
  • [ 519-32-4 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 6 steps 1: aqueous HCl 2: POCl3 3: water 4: aqueous HCl; ethanol 5: Raney nickel; methanol / Hydrogenation 6: formic acid
  • 23
  • [ 6972-27-6 ]
  • [ 519-32-4 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 4 steps 1: water 2: aqueous HCl; ethanol 3: Raney nickel; methanol / Hydrogenation 4: formic acid
Multi-step reaction with 4 steps 1: sulfuric acid; nitric acid / 2 h 2: dichloromethane; water; chloroform / 1 h / 20 °C / Inert atmosphere 3: palladium 10% on activated carbon; hydrogen / methanol 4: 3 h / Reflux; Inert atmosphere
  • 24
  • [ 5770-42-3 ]
  • [ 519-32-4 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1: aqueous HCl; ethanol 2: Raney nickel; methanol / Hydrogenation 3: formic acid
  • 25
  • [ 5770-10-5 ]
  • [ 519-32-4 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: Raney nickel; methanol / Hydrogenation 2: formic acid
  • 26
  • [ 23858-10-8 ]
  • [ 519-32-4 ]
  • silver nitrate [ No CAS ]
  • cis-{(ethylenediamine)bis(1,3,9-trimethylxanthine)platinum(II)} nitrate dihydrate [ No CAS ]
YieldReaction ConditionsOperation in experiment
In water byproducts: AgI; aq. AgNO3 and (en)PtI2 in distd. water were heated ca. 60°C with stirring for 2 h, AgI was filtered, a warm aq. soln. of 1,3,9-TMX was added to filtrate with stirring; after several ds of slow evapn. well-formed crystals were harvested;
  • 27
  • (Pt2Cl2(PEt3)4)(BF4)2 [ No CAS ]
  • [ 519-32-4 ]
  • cis-(Pt(isocaff)2(PEt3)2)(BF4)2 [ No CAS ]
  • [ 86773-80-0 ]
YieldReaction ConditionsOperation in experiment
In acetone soln. isocaffeine in acetone added dropwise to stirred soln. (Pt2Cl2(PEt3)4)(BF4)2 in acetone under N2 atm. at 25°C and stirred for 90 min; soln. evapd. under reduced pressure, Et2O slowly added, ppt. recrystd. from methanol-diethyl ether; elem. anal.;
  • 28
  • pentaamminechlororuthenium(III) dichloride [ No CAS ]
  • [ 519-32-4 ]
  • [ 7440-66-6 ]
  • [ 1073148-20-5 ]
YieldReaction ConditionsOperation in experiment
With AgO2CCF3; HCl; air In further solvent(s) H2O acidified to pH 4 with HCl, degassed (Ar); Zn amalgam, Ru complex, AgO2CCF3, and ligand added sequentially, stirred under Ar for 30 min, airbubbled through the filtrate for 30 min; concd., pH adjusted to 2.5 with HCl, crystd. for several days at room temp. under vapor diffusion of EtOH, sepd. manually;
  • 29
  • [ 519-32-4 ]
  • [ 1193721-25-3 ]
  • bis(caffeine)tetra(μ-valproato)dirhodium(II) [ No CAS ]
YieldReaction ConditionsOperation in experiment
In ethanol Rh compd. and ligand (1:2 molar ratio) in EtOH stirred at room temp. for3 h; filtered, crystd. on storage, recrystd. (acetone), elem. anal.;
  • 30
  • [ 519-32-4 ]
  • [ 79872-71-2 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: water 2: water
  • 31
  • [ 519-32-4 ]
  • [ 2926-29-6 ]
  • [ 413568-94-2 ]
YieldReaction ConditionsOperation in experiment
62% With anthraquinone-2-carboxylic acid; trifluoroacetic acid In acetonitrile at 20℃; for 36h; Inert atmosphere; Irradiation;
  • 32
  • [ 519-32-4 ]
  • [ 2043-61-0 ]
  • C14H20N4O2 [ No CAS ]
YieldReaction ConditionsOperation in experiment
50% With oxygen; trifluoroacetic acid In 1,2-dichloro-ethane at 115℃; for 44h;
  • 33
  • [ 64-18-6 ]
  • [ 61541-46-6 ]
  • [ 519-32-4 ]
YieldReaction ConditionsOperation in experiment
0.5 g for 3h; Reflux; Inert atmosphere; 11.e e) l,3,9-Trimethyl-lH-purine-2,6(3H,9H)-dione (10) A mixture of 5-amino-l,3-dimethyl-6-methylamino-pyrimidine-2,4(lH,3H)-dione (9) (1.5 g) and formic acid (10 mL) was refluxed for 3 h under nitrogen atmosphere. An excess of formic acid was evaporated under reduce pressure. The residue was extracted with CH2C12, washed with aq. Na2C03, dried over Na2S04 and evaporated to dryness. The residue was purified by column chromatography (eluent CH2C12 : MeOH, 10: 1) to give the title compound (0.5 g) as a white solid. NMR (400 MHz, DMSO~d6) δ (ppm): 3.22, 3.68 and 3.93 (all s, all 3H), 7.66 (s, 1 H). MS (EI) mlz: 195 |M+2]+
  • 34
  • [ 519-32-4 ]
  • [ 413568-95-3 ]
YieldReaction ConditionsOperation in experiment
0.57 g With N-Bromosuccinimide In acetonitrile at 20℃; for 3h; 11.f f) 8-Bromo-l,3,9-trimethyl-l /-purine-2,6(3H,9 /)-dione (11) A mixture of l,3,9-trimethyl-lH-purine-2,6(3H,9H)-dione (10) (1.0 g, 5.15 mmol) and NBS ( 1 .2 g, 6.7 mmol) in dry MeCN (40 mL) was stirred for 3 h at room temperature. Water (30 mL) and CH2C12 (150 mL) was added, the organic phase was separated, dried over Na2S04 and evaporated to dryness. The residue was purified by column chromatography (CH2C12 : MeOH, 9: 1) to give the title compound (0.57 g) as a white solid with m.p. >200 °C. 1H NMR (400 MHz, DMSO-d6) δ (ppm): 3.22, 3.69 and 3.88 (all s, all 3H). MS (EI) mlz: 375 [M+2]+
  • 35
  • [ 1203-25-4 ]
  • [ 519-32-4 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1: dichloromethane; water; chloroform / 1 h / 20 °C / Inert atmosphere 2: palladium 10% on activated carbon; hydrogen / methanol 3: 3 h / Reflux; Inert atmosphere
  • 36
  • [ 13992-53-5 ]
  • [ 519-32-4 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: palladium 10% on activated carbon; hydrogen / methanol 2: 3 h / Reflux; Inert atmosphere
  • 37
  • [ 67-51-6 ]
  • [ 519-32-4 ]
  • 8-(3,5-dimethyl-1H-pyrazol-1-yl)-1,3,9-trimethyl-3,4,5,9-tetrahydro-1H-purine-2,6-dione [ No CAS ]
YieldReaction ConditionsOperation in experiment
85% With ammonium peroxydisulfate; copper(I) bromide In water; acetonitrile at 80℃; for 12h; Schlenk technique; Inert atmosphere; regioselective reaction;
27% With dichloro(dimethylglyoxime)(dimethylglyoximato)cobalt(III); 9-(2-mesityl)-10-methylacridinium perchlorate In 1,2-dichloro-ethane at 20℃; for 24h; Irradiation; Inert atmosphere; Schlenk technique; Molecular sieve; regioselective reaction;
  • 38
  • [ 477720-70-0 ]
  • [ 519-32-4 ]
  • [(OC)5Re(isocaffeine)]BF4 [ No CAS ]
YieldReaction ConditionsOperation in experiment
94% In dichloromethane at 20℃; for 10h; Inert atmosphere;
  • 39
  • [ 519-32-4 ]
  • (1-diazo-2-ethoxy-2-oxoethyl)(2-(2-ethoxy-2-oxoethoxy)carbonylphenyl)iodonium trifluoromethanesulfonate [ No CAS ]
  • C12H14N6O4 [ No CAS ]
YieldReaction ConditionsOperation in experiment
45% With tris(2,2-bipyridine)ruthenium(II) hexafluorophosphate; sodium hydrogencarbonate In acetonitrile at 20℃; Irradiation;
  • 40
  • [ 519-32-4 ]
  • cyclobutanone O-perfluorobenzoyl oxime [ No CAS ]
  • 4-(1,3,9-trimethyl-2,6-dioxo-2,3,6,9-tetrahydro-1H-purin-8-yl)butanenitrile [ No CAS ]
YieldReaction ConditionsOperation in experiment
49% With iron(III) trifluoromethanesulfonate In acetonitrile at 100℃; for 18h; Sealed tube; Inert atmosphere;
Same Skeleton Products
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