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[ CAS No. 827026-45-9 ] {[proInfo.proName]}

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Chemical Structure| 827026-45-9
Chemical Structure| 827026-45-9
Structure of 827026-45-9 * Storage: {[proInfo.prStorage]}
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Product Details of [ 827026-45-9 ]

CAS No. :827026-45-9 MDL No. :MFCD11977267
Formula : C13H11N3O5 Boiling Point : -
Linear Structure Formula :- InChI Key :JKPJLYIGKKDZDT-UHFFFAOYSA-N
M.W : 289.24 Pubchem ID :11471781
Synonyms :

Calculated chemistry of [ 827026-45-9 ]

Physicochemical Properties

Num. heavy atoms : 21
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.31
Num. rotatable bonds : 2
Num. H-bond acceptors : 5.0
Num. H-bond donors : 1.0
Molar Refractivity : 79.35
TPSA : 112.3 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) : -8.06 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.14
Log Po/w (XLOGP3) : 0.01
Log Po/w (WLOGP) : -0.56
Log Po/w (MLOGP) : 0.97
Log Po/w (SILICOS-IT) : -0.84
Consensus Log Po/w : 0.14

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.72
Solubility : 5.52 mg/ml ; 0.0191 mol/l
Class : Very soluble
Log S (Ali) : -1.92
Solubility : 3.48 mg/ml ; 0.012 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.54
Solubility : 0.844 mg/ml ; 0.00292 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 3.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.73

Safety of [ 827026-45-9 ]

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 [ 827026-45-9 ]

* 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 [ 827026-45-9 ]
  • Downstream synthetic route of [ 827026-45-9 ]

[ 827026-45-9 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 496-12-8 ]
  • [ 19171-18-7 ]
  • [ 827026-45-9 ]
  • [ 1063995-54-9 ]
Reference: [1] Patent: CN107488167, 2017, A,
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