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[ CAS No. 57229-36-4 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 57229-36-4
Chemical Structure| 57229-36-4
Chemical Structure| 57229-36-4
Structure of 57229-36-4 * Storage: {[proInfo.prStorage]}
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Product Details of [ 57229-36-4 ]

CAS No. :57229-36-4 MDL No. :MFCD13705420
Formula : C6H8N2O Boiling Point : -
Linear Structure Formula :- InChI Key :QPHGZSXJSJIEQN-UHFFFAOYSA-N
M.W : 124.14 Pubchem ID :12447005
Synonyms :

Calculated chemistry of [ 57229-36-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.33
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 34.79
TPSA : 45.75 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) : -7.03 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.31
Log Po/w (XLOGP3) : 0.04
Log Po/w (WLOGP) : 0.39
Log Po/w (MLOGP) : -0.29
Log Po/w (SILICOS-IT) : 1.92
Consensus Log Po/w : 0.67

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.13
Solubility : 9.24 mg/ml ; 0.0744 mol/l
Class : Very soluble
Log S (Ali) : -0.55
Solubility : 34.7 mg/ml ; 0.28 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.29
Solubility : 0.637 mg/ml ; 0.00513 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.86

Safety of [ 57229-36-4 ]

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 [ 57229-36-4 ]

* 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.

  • Upstream synthesis route of [ 57229-36-4 ]
  • Downstream synthetic route of [ 57229-36-4 ]

[ 57229-36-4 ] Synthesis Path-Upstream   1~6

  • 1
  • [ 57229-36-4 ]
  • [ 59489-32-6 ]
Reference: [1] Journal of the American Chemical Society, 1952, vol. 74, p. 1580,1582
  • 2
  • [ 57229-36-4 ]
  • [ 111454-68-3 ]
Reference: [1] Journal of the American Chemical Society, 1956, vol. 78, p. 2141,2144
  • 3
  • [ 57229-36-4 ]
  • [ 32493-79-1 ]
Reference: [1] Journal of the American Chemical Society, 1956, vol. 78, p. 4071,4076
[2] Journal of the American Chemical Society, 1956, vol. 78, p. 4071,4076
  • 4
  • [ 1252906-06-1 ]
  • [ 57229-36-4 ]
Reference: [1] Patent: WO2010/122151, 2010, A1, . Location in patent: Page/Page column 71
  • 5
  • [ 1668-10-6 ]
  • [ 431-03-8 ]
  • [ 57229-36-4 ]
Reference: [1] Synthesis (Germany), 2012, vol. 44, # 11, p. 1631 - 1636
  • 6
  • [ 57229-36-4 ]
  • [ 140862-42-6 ]
Reference: [1] Heterocycles, 1991, vol. 32, # 12, p. 2407 - 2415
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