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[ CAS No. 2096-10-8 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 2096-10-8
Chemical Structure| 2096-10-8
Structure of 2096-10-8 * Storage: {[proInfo.prStorage]}
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Product Details of [ 2096-10-8 ]

CAS No. :2096-10-8 MDL No. :MFCD00053556
Formula : C10H14N6O4 Boiling Point : -
Linear Structure Formula :- InChI Key :ZDTFMPXQUSBYRL-UUOKFMHZSA-N
M.W : 282.26 Pubchem ID :72200
Synonyms :

Calculated chemistry of [ 2096-10-8 ]

Physicochemical Properties

Num. heavy atoms : 20
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.5
Num. rotatable bonds : 2
Num. H-bond acceptors : 7.0
Num. H-bond donors : 5.0
Molar Refractivity : 67.08
TPSA : 165.56 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) : -9.21 cm/s

Lipophilicity

Log Po/w (iLOGP) : -0.98
Log Po/w (XLOGP3) : -1.68
Log Po/w (WLOGP) : -2.71
Log Po/w (MLOGP) : -2.82
Log Po/w (SILICOS-IT) : -3.08
Consensus Log Po/w : -2.25

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.73
Solubility : 52.2 mg/ml ; 0.185 mol/l
Class : Very soluble
Log S (Ali) : -1.28
Solubility : 14.7 mg/ml ; 0.0519 mol/l
Class : Very soluble
Log S (SILICOS-IT) : 0.77
Solubility : 1670.0 mg/ml ; 5.92 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 3.97

Safety of [ 2096-10-8 ]

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

Application In Synthesis of [ 2096-10-8 ]

* 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 [ 2096-10-8 ]
  • Downstream synthetic route of [ 2096-10-8 ]

[ 2096-10-8 ] Synthesis Path-Upstream   1~6

  • 1
  • [ 2096-10-8 ]
  • [ 146-78-1 ]
  • [ 1818-71-9 ]
Reference: [1] Nucleosides and Nucleotides, 1994, vol. 13, # 1-3, p. 673 - 678
  • 2
  • [ 2096-10-8 ]
  • [ 1818-71-9 ]
Reference: [1] Journal of the American Chemical Society, 1951, vol. 73, p. 3174
[2] PLoS ONE, 2018, vol. 13, # 5,
  • 3
  • [ 67-56-1 ]
  • [ 3387-63-1 ]
  • [ 2004-07-1 ]
  • [ 7803-88-5 ]
  • [ 2096-10-8 ]
Reference: [1] Journal of Organic Chemistry, 2007, vol. 72, # 1, p. 173 - 179
  • 4
  • [ 2096-10-8 ]
  • [ 2140-71-8 ]
Reference: [1] Canadian Journal of Chemistry, 1981, vol. 59, p. 3360 - 3364
  • 5
  • [ 6482-24-2 ]
  • [ 2096-10-8 ]
  • [ 473278-54-5 ]
Reference: [1] Nucleosides, Nucleotides and Nucleic Acids, 2008, vol. 27, # 9, p. 1024 - 1033
  • 6
  • [ 2096-10-8 ]
  • [ 473278-54-5 ]
Reference: [1] Nucleosides, Nucleotides and Nucleic Acids, 2003, vol. 22, # 5-8, p. 1327 - 1330
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