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[ CAS No. 50924-49-7 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 50924-49-7
Chemical Structure| 50924-49-7
Structure of 50924-49-7 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 50924-49-7 ]

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Alternatived Products of [ 50924-49-7 ]

Product Details of [ 50924-49-7 ]

CAS No. :50924-49-7 MDL No. :MFCD00057221
Formula : C9H13N3O6 Boiling Point : -
Linear Structure Formula :- InChI Key :HZQDCMWJEBCWBR-UUOKFMHZSA-N
M.W : 259.22 Pubchem ID :104762
Synonyms :
NSC 289637;HE 69;Bredinin

Calculated chemistry of [ 50924-49-7 ]

Physicochemical Properties

Num. heavy atoms : 18
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.56
Num. rotatable bonds : 3
Num. H-bond acceptors : 7.0
Num. H-bond donors : 5.0
Molar Refractivity : 55.29
TPSA : 151.06 Ų

Pharmacokinetics

GI absorption : Low
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) : -9.2 cm/s

Lipophilicity

Log Po/w (iLOGP) : -0.19
Log Po/w (XLOGP3) : -1.86
Log Po/w (WLOGP) : -3.03
Log Po/w (MLOGP) : -3.16
Log Po/w (SILICOS-IT) : -2.88
Consensus Log Po/w : -2.23

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.28
Solubility : 135.0 mg/ml ; 0.521 mol/l
Class : Very soluble
Log S (Ali) : -0.79
Solubility : 41.7 mg/ml ; 0.161 mol/l
Class : Very soluble
Log S (SILICOS-IT) : 1.96
Solubility : 23900.0 mg/ml ; 92.0 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 3.91

Safety of [ 50924-49-7 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338-P310 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 50924-49-7 ]

* 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 [ 50924-49-7 ]
  • Downstream synthetic route of [ 50924-49-7 ]

[ 50924-49-7 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 168906-86-3 ]
  • [ 50924-49-7 ]
Reference: [1] Tetrahedron Letters, 2011, vol. 52, # 47, p. 6223 - 6227
  • 2
  • [ 1345024-80-7 ]
  • [ 50924-49-7 ]
Reference: [1] Tetrahedron Letters, 2011, vol. 52, # 47, p. 6223 - 6227
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