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[ CAS No. 77326-46-6 ] {[proInfo.proName]}

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Chemical Structure| 77326-46-6
Chemical Structure| 77326-46-6
Structure of 77326-46-6 * Storage: {[proInfo.prStorage]}
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Product Details of [ 77326-46-6 ]

CAS No. :77326-46-6 MDL No. :MFCD25967115
Formula : C9H6N2O4 Boiling Point : -
Linear Structure Formula :- InChI Key :IKKNSRWBYKCBBC-UHFFFAOYSA-N
M.W : 206.16 Pubchem ID :12715784
Synonyms :

Calculated chemistry of [ 77326-46-6 ]

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.11
Num. rotatable bonds : 3
Num. H-bond acceptors : 5.0
Num. H-bond donors : 0.0
Molar Refractivity : 51.26
TPSA : 95.91 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) : -6.58 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.18
Log Po/w (XLOGP3) : 1.38
Log Po/w (WLOGP) : 1.25
Log Po/w (MLOGP) : 0.26
Log Po/w (SILICOS-IT) : -0.43
Consensus Log Po/w : 0.73

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.09
Solubility : 1.69 mg/ml ; 0.00821 mol/l
Class : Soluble
Log S (Ali) : -3.0
Solubility : 0.207 mg/ml ; 0.00101 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.95
Solubility : 2.33 mg/ml ; 0.0113 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.28

Safety of [ 77326-46-6 ]

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 [ 77326-46-6 ]

* 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 [ 77326-46-6 ]
  • Downstream synthetic route of [ 77326-46-6 ]

[ 77326-46-6 ] Synthesis Path-Upstream   1~5

  • 1
  • [ 5337-09-7 ]
  • [ 544-92-3 ]
  • [ 77326-46-6 ]
Reference: [1] Journal of Medicinal Chemistry, 1990, vol. 33, # 1, p. 434 - 444
  • 2
  • [ 77326-45-5 ]
  • [ 77326-46-6 ]
Reference: [1] Journal of Medicinal Chemistry, 1981, vol. 24, # 6, p. 742 - 748
  • 3
  • [ 573-54-6 ]
  • [ 77326-46-6 ]
Reference: [1] Journal of Medicinal Chemistry, 1990, vol. 33, # 1, p. 434 - 444
  • 4
  • [ 343955-65-7 ]
  • [ 77326-46-6 ]
Reference: [1] Journal of Medicinal Chemistry, 1981, vol. 24, # 6, p. 742 - 748
  • 5
  • [ 6286-36-8 ]
  • [ 77326-46-6 ]
Reference: [1] Journal of Medicinal Chemistry, 1990, vol. 33, # 1, p. 434 - 444
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