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[ CAS No. 28491-52-3 ] {[proInfo.proName]}

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Chemical Structure| 28491-52-3
Chemical Structure| 28491-52-3
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Product Details of [ 28491-52-3 ]

CAS No. :28491-52-3 MDL No. :MFCD00204482
Formula : C3H5N3O Boiling Point : -
Linear Structure Formula :- InChI Key :-
M.W : 99.09 Pubchem ID :-
Synonyms :

Calculated chemistry of [ 28491-52-3 ]

Physicochemical Properties

Num. heavy atoms : 7
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 3.0
Molar Refractivity : 25.82
TPSA : 74.67 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) : -7.43 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.08
Log Po/w (XLOGP3) : -0.74
Log Po/w (WLOGP) : -0.71
Log Po/w (MLOGP) : -0.85
Log Po/w (SILICOS-IT) : 0.69
Consensus Log Po/w : -0.3

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.52
Solubility : 30.2 mg/ml ; 0.304 mol/l
Class : Very soluble
Log S (Ali) : -0.35
Solubility : 44.1 mg/ml ; 0.445 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.7
Solubility : 19.6 mg/ml ; 0.198 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.57

Safety of [ 28491-52-3 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 28491-52-3 ]

* 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 [ 28491-52-3 ]
  • Downstream synthetic route of [ 28491-52-3 ]

[ 28491-52-3 ] Synthesis Path-Upstream   1~6

  • 1
  • [ 37832-55-6 ]
  • [ 28491-52-3 ]
YieldReaction ConditionsOperation in experiment
90% With diphenyl phosphoryl azide; triethylamine In toluene at 80℃; for 5 h; Toluene (500mL), triethylamine (138.6mL, 1.0mol, 2.0eq) and the step (1) to give 5-hydroxy-4-carboxylate (64g, 0.5mol, 1.0eq) added to the reaction flask, the temperature of the system was raised to 80 .5 times added diphenylphosphoryl azide (DPPA, 162.5mL, 0.75mol, 1.5eq .),Stirred at this temperature for 5 hours, cooled to room temperature.The reaction solution was concentrated, a saturated aqueous ammonium chloride solution was added 500 mL, the precipitated white precipitate was collected and dried to give 5-amino-1,2-dihydro-pyrazol-3-one 44.7 g (90percent yield)
Reference: [1] Patent: CN105541719, 2016, A, . Location in patent: Paragraph 0028; 0030
  • 2
  • [ 39632-87-6 ]
  • [ 28491-52-3 ]
Reference: [1] Journal of the American Chemical Society, 1949, vol. 71, p. 983,987
  • 3
  • [ 140-87-4 ]
  • [ 124-41-4 ]
  • [ 28491-52-3 ]
Reference: [1] Journal of the American Chemical Society, 1949, vol. 71, p. 983,987
  • 4
  • [ 140-87-4 ]
  • [ 28491-52-3 ]
Reference: [1] Yakugaku Zasshi, 1957, vol. 77, p. 800[2] Chem.Abstr., 1957, p. 17893
[3] Bulletin de la Societe Chimique de France, 1937, vol. <5>4, p. 854,858
  • 5
  • [ 140-87-4 ]
  • [ 141-52-6 ]
  • [ 28491-52-3 ]
Reference: [1] Yakugaku Zasshi, 1957, vol. 77, p. 800[2] Chem.Abstr., 1957, p. 17893
  • 6
  • [ 28491-52-3 ]
  • [ 916211-79-5 ]
YieldReaction ConditionsOperation in experiment
5% at 210℃; for 5 h; Step A. A mixture of commercially available 5-aminopyrazolone (5 g) and POCl3 (5O mL) was heated to 2100C for 5 h, concentrated and quenched with MeOH (10 mL) at 00C. Purification by chromatography (silica, hexanes/EtOAc) afforded the desired product (293 mg, 5percent). [MH]+ = 118.
Reference: [1] Patent: WO2008/63671, 2008, A2, . Location in patent: Page/Page column 132-133
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