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[ CAS No. 79221-15-1 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 79221-15-1
Chemical Structure| 79221-15-1
Chemical Structure| 79221-15-1
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Product Details of [ 79221-15-1 ]

CAS No. :79221-15-1 MDL No. :MFCD09028430
Formula : C7H10N2O3 Boiling Point : -
Linear Structure Formula :- InChI Key :LACXTUNIUGNJDW-UHFFFAOYSA-N
M.W : 170.17 Pubchem ID :12753431
Synonyms :

Calculated chemistry of [ 79221-15-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.43
Num. rotatable bonds : 3
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 41.96
TPSA : 78.35 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) : -6.67 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.83
Log Po/w (XLOGP3) : 0.94
Log Po/w (WLOGP) : 0.75
Log Po/w (MLOGP) : -0.23
Log Po/w (SILICOS-IT) : 0.7
Consensus Log Po/w : 0.8

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.6
Solubility : 4.3 mg/ml ; 0.0253 mol/l
Class : Very soluble
Log S (Ali) : -2.17
Solubility : 1.15 mg/ml ; 0.00673 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.74
Solubility : 3.08 mg/ml ; 0.0181 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.53

Safety of [ 79221-15-1 ]

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 [ 79221-15-1 ]

* 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.

  • Upstream synthesis route of [ 79221-15-1 ]
  • Downstream synthetic route of [ 79221-15-1 ]

[ 79221-15-1 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 141-97-9 ]
  • [ 57-13-6 ]
  • [ 79221-15-1 ]
YieldReaction ConditionsOperation in experiment
320 mg
Stage #1: With hydroxy-tosyloxyiodobenzene In acetonitrile at 25 - 80℃; for 2.33333 h;
Stage #2: at 80℃; for 0.2 h;
[0454] A solution of the   ethyl acetoacetate (1 g, 6.07 mmol) in   acetonitrile (10 ml) was treated with   hydroxy-tosyloxyiodobenzene (2.85 g, 7.28 mmol, 1.2 equiv) and the mixture was stirred at room temperature (˜25° C.) for about 20 min and then heated at about 80° C. for about 2 hours.   Urea (0.43 g, 7.28 mmol, 1.2 equiv) was added and the reaction mixture was heated at about 80° C. for about 16 hours. After completion of the reaction, the acetonitrile was removed and the residue partitioned between 5percent aq. Sodium bicarbonate solution and ethyl acetate. The combined organics were dried over sodium sulphate and concentrated. The crude compound was taken up in 6 N   HCl solution and extracted with ether. The acidic portion was neutralized with solid Sodium bicarbonate under ice-cooled condition and the resultant solid was filtered under vacuum to afford the   product (320 mg) [0455] EIMS m/z 170.84 [M+H]+
Reference: [1] Patent: WO2010/13222, 2010, A1, . Location in patent: Page/Page column 67
[2] Patent: US2012/108565, 2012, A1, . Location in patent: Paragraph 0454; 0455
  • 2
  • [ 57-13-6 ]
  • [ 609-15-4 ]
  • [ 79221-15-1 ]
YieldReaction ConditionsOperation in experiment
5% for 36 h; Reflux Step 1: Preparation of ethyl 2-amino-4-methyloxazole-5-carboxylate
To a solution of ethyl 2-chloro-3-oxobutanoate (20g, 12.1mmol) and urea (24g, (0259) 50.0mmol) in methanol (120ml) was heated to reflux for 36h. The solid obtained was filtered suspended in 2N sodium hydroxide and extracted with ethyl acetate. The organic layer was dried over Na2S04 and concentrated under reduced pressure to obtain the title compound (1.8g, 5percent). 1HNMR (DMSO-d6), (300MHz): 57.43(s, 2H), 4.18(q, 2H), 2.22(s, 3H), 1.24(t, 3H) LCMS: 97.75percent, m/z = 171.2 (M+1)
Reference: [1] Indian Journal of Heterocyclic Chemistry, 2011, vol. 21, # 1, p. 13 - 18
[2] Patent: WO2015/193846, , A1, . Location in patent: Page/Page column 42; 43[2] Patent: , 2015, , . Location in patent: Page/Page column 42; 43
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