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[ CAS No. 28710-97-6 ] {[proInfo.proName]}

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Chemical Structure| 28710-97-6
Chemical Structure| 28710-97-6
Structure of 28710-97-6 * Storage: {[proInfo.prStorage]}
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Product Details of [ 28710-97-6 ]

CAS No. :28710-97-6 MDL No. :MFCD00236014
Formula : C9H9N3O Boiling Point : -
Linear Structure Formula :- InChI Key :-
M.W : 175.19 Pubchem ID :-
Synonyms :

Calculated chemistry of [ 28710-97-6 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 11
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 1.0
Num. H-bond donors : 2.0
Molar Refractivity : 50.79
TPSA : 63.81 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.66 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.42
Log Po/w (XLOGP3) : 1.0
Log Po/w (WLOGP) : 0.76
Log Po/w (MLOGP) : 1.4
Log Po/w (SILICOS-IT) : 0.92
Consensus Log Po/w : 1.1

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.12
Solubility : 1.34 mg/ml ; 0.00765 mol/l
Class : Soluble
Log S (Ali) : -1.93
Solubility : 2.06 mg/ml ; 0.0118 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.47
Solubility : 0.591 mg/ml ; 0.00337 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.88

Safety of [ 28710-97-6 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280 UN#:N/A
Hazard Statements:H302-H312-H332 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 28710-97-6 ]

* 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 [ 28710-97-6 ]
  • Downstream synthetic route of [ 28710-97-6 ]

[ 28710-97-6 ] Synthesis Path-Upstream   1~6

  • 1
  • [ 735211-22-0 ]
  • [ 28710-97-6 ]
Reference: [1] Journal of the American Chemical Society, 1944, vol. 66, p. 1849
  • 2
  • [ 28710-96-5 ]
  • [ 28710-97-6 ]
Reference: [1] Journal of the American Chemical Society, 1942, vol. 64, p. 2133,2134
  • 3
  • [ 81711-62-8 ]
  • [ 28710-97-6 ]
Reference: [1] Journal of the American Chemical Society, 1942, vol. 64, p. 2133,2134
  • 4
  • [ 100-63-0 ]
  • [ 28710-97-6 ]
Reference: [1] Journal of the American Chemical Society, 1944, vol. 66, p. 1849
  • 5
  • [ 105-56-6 ]
  • [ 100-63-0 ]
  • [ 28710-97-6 ]
Reference: [1] Journal of the Indian Chemical Society, 1981, vol. 58, # 12, p. 1180 - 1181
[2] Egyptian Journal of Chemistry, 2016, vol. 59, # 4, p. 663 - 672
[3] Egyptian Journal of Chemistry, 2016, vol. 59, # 4, p. 663 - 672
  • 6
  • [ 100-63-0 ]
  • [ 39632-87-6 ]
  • [ 28710-97-6 ]
Reference: [1] Yakugaku Zasshi, 1951, vol. 71, p. 540[2] Chem.Abstr., 1952, p. 4532
[3] Journal of the American Chemical Society, 1944, vol. 66, p. 1849
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