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[ CAS No. 28648-86-4 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 28648-86-4
Chemical Structure| 28648-86-4
Chemical Structure| 28648-86-4
Structure of 28648-86-4 * Storage: {[proInfo.prStorage]}
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Product Details of [ 28648-86-4 ]

CAS No. :28648-86-4 MDL No. :MFCD17013173
Formula : C5H5N3O Boiling Point : -
Linear Structure Formula :- InChI Key :HKSQZEGSMBFHGC-UHFFFAOYSA-N
M.W : 123.11 Pubchem ID :17861762
Synonyms :

Calculated chemistry of [ 28648-86-4 ]

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 30.13
TPSA : 68.87 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) : 0.86
Log Po/w (XLOGP3) : -0.68
Log Po/w (WLOGP) : -0.42
Log Po/w (MLOGP) : -1.25
Log Po/w (SILICOS-IT) : 0.08
Consensus Log Po/w : -0.28

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.6
Solubility : 30.8 mg/ml ; 0.25 mol/l
Class : Very soluble
Log S (Ali) : -0.29
Solubility : 62.9 mg/ml ; 0.511 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.2
Solubility : 7.82 mg/ml ; 0.0635 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.25

Safety of [ 28648-86-4 ]

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 [ 28648-86-4 ]

* 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 [ 28648-86-4 ]
  • Downstream synthetic route of [ 28648-86-4 ]

[ 28648-86-4 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 62846-82-6 ]
  • [ 28648-86-4 ]
Reference: [1] Tetrahedron Letters, 2010, vol. 51, # 30, p. 3879 - 3882
[2] Journal of Organic Chemistry, 2015, vol. 80, # 5, p. 2676 - 2699
[3] Bulletin des Societes Chimiques Belges, 1957, vol. 66, p. 276,289
  • 2
  • [ 31462-59-6 ]
  • [ 28648-86-4 ]
Reference: [1] Bulletin des Societes Chimiques Belges, 1957, vol. 66, p. 276,289
[2] Journal of Organic Chemistry, 2015, vol. 80, # 5, p. 2676 - 2699
  • 3
  • [ 3438-46-8 ]
  • [ 28648-86-4 ]
Reference: [1] Journal of Organic Chemistry, 2015, vol. 80, # 5, p. 2676 - 2699
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