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[ CAS No. 598-50-5 ] {[proInfo.proName]}

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Chemical Structure| 598-50-5
Chemical Structure| 598-50-5
Structure of 598-50-5 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 598-50-5 ]

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Product Details of [ 598-50-5 ]

CAS No. :598-50-5 MDL No. :MFCD00007950
Formula : C2H6N2O Boiling Point : -
Linear Structure Formula :NH2C(O)NHCH3 InChI Key :XGEGHDBEHXKFPX-UHFFFAOYSA-N
M.W : 74.08 Pubchem ID :11719
Synonyms :

Calculated chemistry of [ 598-50-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 5
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.5
Num. rotatable bonds : 1
Num. H-bond acceptors : 1.0
Num. H-bond donors : 2.0
Molar Refractivity : 17.83
TPSA : 55.12 ?2

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) : -7.75 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.69
Log Po/w (XLOGP3) : -1.4
Log Po/w (WLOGP) : -0.72
Log Po/w (MLOGP) : -0.96
Log Po/w (SILICOS-IT) : -1.22
Consensus Log Po/w : -0.72

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : 0.65
Solubility : 330.0 mg/ml ; 4.45 mol/l
Class : Highly soluble
Log S (Ali) : 0.74
Solubility : 411.0 mg/ml ; 5.55 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : 0.23
Solubility : 124.0 mg/ml ; 1.68 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 598-50-5 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P305+P351+P338 UN#:N/A
Hazard Statements:H302-H319 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 598-50-5 ]

* 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 [ 598-50-5 ]

[ 598-50-5 ] Synthesis Path-Downstream   1~10

  • 1
  • [ 57-10-3 ]
  • [ 598-50-5 ]
  • [ 7388-58-1 ]
  • [ 629-54-9 ]
  • 2
  • [ 598-50-5 ]
  • [ 3147-45-3 ]
  • 3
  • [ 92-55-7 ]
  • [ 141-97-9 ]
  • [ 598-50-5 ]
  • [ 14757-94-9 ]
  • 4
  • [ 90-63-1 ]
  • [ 598-50-5 ]
  • [ 22199-48-0 ]
  • 5
  • [ 381-98-6 ]
  • [ 598-50-5 ]
  • [ 90715-80-3 ]
  • [ 85199-73-1 ]
  • [ 85199-74-2 ]
  • 6
  • [ 381-98-6 ]
  • [ 598-50-5 ]
  • [ 85199-73-1 ]
  • [ 85199-74-2 ]
  • 7
  • [ 1627-27-6 ]
  • [ 7732-18-5 ]
  • potassium permanganate [ No CAS ]
  • [ 89281-42-5 ]
  • [ 144-62-7 ]
  • [ 598-50-5 ]
  • 8
  • [ 598-50-5 ]
  • [ 108-46-3 ]
  • ZnCl2 [ No CAS ]
  • [ 3147-45-3 ]
  • 9
  • [ 381-98-6 ]
  • [ 598-50-5 ]
  • [ 90715-80-3 ]
YieldReaction ConditionsOperation in experiment
In N,N-dimethyl-formamide; EXAMPLE 9 STR24 A mixture of alpha-trifluoromethylacrylic acid (700 mg; 5.0 mmoles) and methylurea (407 mg; 5.5 mmoles) in DMF (3 ml) was heated at 90 C. with stirring for 4 hours. DMF was evaporated under reduced pressure. The residue was purified by a column chromatography on silica gel to give 118 mg (yield 12%) of 1-methyl-5-trifluoromethyl-5,6-dihydrouracil (OF-3), 20 mg (yield: 2%) of 3-methyl-5-trifluoromethyl-5,6-dihydrouracil and 706 mg (yield: 66%) of 1-(2-hydroxycarbonyl-3,3,3-trifluoropropyl)-3-methylurea. 1-(2-Hydroxycarbonyl-3,3,3-trifluoropropyl)-3-methylurea: m.p.: 149.5-150.5 C. Mass spectrum: m/e (relative intensity) M+ 214(9), 30 (100). IR (KBr): 3430, 3400 cm-1 (nuN--H), 3600-2200 cm-1 (nuO--H). 1740, 1725, 1610 cm-1 (nuc=o). 1 H NMR (CD3 COCD3:TMS): delta2.70(s, 3H), 3.3-3.8(m, 3H), 5.9(bs, 1H). 6.1(bs, 1H), 10.7(bs, 1H). 19 F NMR (CD3 COCD3:CFCl3): delta-66.1(m).
  • 10
  • [ 674-82-8 ]
  • [ 598-50-5 ]
  • [ 1627-27-6 ]
YieldReaction ConditionsOperation in experiment
18% at 100℃; for 18h;Inert atmosphere; Step 1 : 1 ,6-dimethylpyrimidine-2,4(l H,3H)-dioneA solution of 1-methylurea (30 g, 0.356 mol) in 4-methyleneoxetan-2-one (26.4 g, 0.356 mol) was heated at 100C for 18 h, cooled to RT then diluted with MeOH (50 mL). The reaction was filtered and the filtered solid was washed with MeOH (20 mL) and dried to give 1,6- dimethylpyrimidine-2,4(lH,3H)-dione (9 g, 8% yield) as a white solid. ]H NMR (CDClj) 6: 8.33 (s, 1H), 5.58 (s, 1H), 3.38 (s, 3H), 2.26 (s, 3H). LCMS: MH+ 141 and TR = 0.368 min. Used without further purification.
14% In acetic acid; at 120℃; for 12h; 4-Methyleneaxetan-2-one (8.0 g, 95 mmol) and N-methylurea (5.0 g, 68 mmol) were dissolved in acetic acid (50 ml), followed by stirring at 120 C. for 12 hours. The solvent was removed under reduced pressure. To the obtained residue, ethyl acetate (50 ml) was added, followed by stirring for 30 minutes. After the precipitated solid was filtered, purification was conducted by reversed-phase HPLC (H2O containing 0.1% FTA/CH3CN system) to obtain the title compound (1.3 g, 14%). [0618] 1H NMR (400 MHz, CD3OD): δ 5.59 (s, 1H), 3.39 (s, 3H), 2.32 (s, 3H)
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