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[ CAS No. 1260765-26-1 ] {[proInfo.proName]}

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Chemical Structure| 1260765-26-1
Chemical Structure| 1260765-26-1
Structure of 1260765-26-1 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1260765-26-1 ]

CAS No. :1260765-26-1 MDL No. :MFCD16659683
Formula : C9H7N3O2 Boiling Point : -
Linear Structure Formula :- InChI Key :HJVKSEDQRMTXQK-UHFFFAOYSA-N
M.W : 189.17 Pubchem ID :56965731
Synonyms :

Calculated chemistry of [ 1260765-26-1 ]

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 11
Fraction Csp3 : 0.0
Num. rotatable bonds : 2
Num. H-bond acceptors : 4.0
Num. H-bond donors : 2.0
Molar Refractivity : 48.78
TPSA : 78.87 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) : -6.98 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.15
Log Po/w (XLOGP3) : 0.67
Log Po/w (WLOGP) : 1.17
Log Po/w (MLOGP) : -0.1
Log Po/w (SILICOS-IT) : 1.4
Consensus Log Po/w : 0.66

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -1.88
Solubility : 2.47 mg/ml ; 0.0131 mol/l
Class : Very soluble
Log S (Ali) : -1.9
Solubility : 2.37 mg/ml ; 0.0125 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.76
Solubility : 0.332 mg/ml ; 0.00175 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.09

Safety of [ 1260765-26-1 ]

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 [ 1260765-26-1 ]

* 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 [ 1260765-26-1 ]

[ 1260765-26-1 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 7340-23-0 ]
  • [ 1260765-26-1 ]
Reference: [1] Journal of Heterocyclic Chemistry, 2013, vol. 50, # 6, p. 1410 - 1414
  • 2
  • [ 1121-60-4 ]
  • [ 1260765-26-1 ]
Reference: [1] Journal of Heterocyclic Chemistry, 2013, vol. 50, # 6, p. 1410 - 1414
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