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[ CAS No. 362522-50-7 ] {[proInfo.proName]}

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CAS No. 362522-50-7, is a pyridines compound, with a molecular weight of 290.28, molecular formula C13H14N4O4, Ambeed provides reports for batches of (such as NMR, HPLC/GC).

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Chemical Structure| 362522-50-7
Chemical Structure| 362522-50-7
Structure of 362522-50-7 * Storage: {[proInfo.prStorage]}
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Product Details of [ 362522-50-7 ]

CAS No. :362522-50-7 MDL No. :MFCD06411383
Formula : C13H14N4O4 Boiling Point : -
Linear Structure Formula :- InChI Key :PRZHEFYNLJWJFA-UHFFFAOYSA-N
M.W : 290.27 Pubchem ID :46174378
Synonyms :

Calculated chemistry of [ 362522-50-7 ]

Physicochemical Properties

Num. heavy atoms : 21
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.31
Num. rotatable bonds : 5
Num. H-bond acceptors : 6.0
Num. H-bond donors : 1.0
Molar Refractivity : 77.64
TPSA : 100.96 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) : -7.84 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.56
Log Po/w (XLOGP3) : 0.33
Log Po/w (WLOGP) : 0.54
Log Po/w (MLOGP) : 0.91
Log Po/w (SILICOS-IT) : 0.82
Consensus Log Po/w : 0.83

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.73
Solubility : 5.42 mg/ml ; 0.0187 mol/l
Class : Very soluble
Log S (Ali) : -2.01
Solubility : 2.81 mg/ml ; 0.00969 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.85
Solubility : 0.41 mg/ml ; 0.00141 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.89

Safety of [ 362522-50-7 ]

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

Application In Synthesis of [ 362522-50-7 ]

* 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 [ 362522-50-7 ]
  • Downstream synthetic route of [ 362522-50-7 ]

[ 362522-50-7 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 6066-82-6 ]
  • [ 133081-24-0 ]
  • [ 67-64-1 ]
  • [ 362522-50-7 ]
Reference: [1] Journal of the American Chemical Society, 2012, vol. 134, # 28, p. 11392 - 11395
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