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[ CAS No. 710322-57-9 ] {[proInfo.proName]}

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Chemical Structure| 710322-57-9
Chemical Structure| 710322-57-9
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Product Details of [ 710322-57-9 ]

CAS No. :710322-57-9 MDL No. :MFCD12755910
Formula : C7H6N2O3 Boiling Point : -
Linear Structure Formula :- InChI Key :KNAAFIKYVYERNG-UHFFFAOYSA-N
M.W : 166.13 Pubchem ID :44515461
Synonyms :

Calculated chemistry of [ 710322-57-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 3
Num. H-bond acceptors : 5.0
Num. H-bond donors : 0.0
Molar Refractivity : 38.7
TPSA : 69.15 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) : -7.81 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.66
Log Po/w (XLOGP3) : -0.7
Log Po/w (WLOGP) : 0.08
Log Po/w (MLOGP) : -1.44
Log Po/w (SILICOS-IT) : 0.86
Consensus Log Po/w : -0.11

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.6
Solubility : 41.6 mg/ml ; 0.251 mol/l
Class : Very soluble
Log S (Ali) : -0.28
Solubility : 87.8 mg/ml ; 0.528 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.67
Solubility : 3.55 mg/ml ; 0.0214 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.87

Safety of [ 710322-57-9 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 710322-57-9 ]

* 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 [ 710322-57-9 ]
  • Downstream synthetic route of [ 710322-57-9 ]

[ 710322-57-9 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 710322-24-0 ]
  • [ 710322-57-9 ]
Reference: [1] Patent: WO2004/52869, 2004, A1, . Location in patent: Page 140
  • 2
  • [ 64-17-5 ]
  • [ 866327-72-2 ]
  • [ 710322-57-9 ]
Reference: [1] Patent: US2005/222151, 2005, A1, . Location in patent: Page/Page column 19-20
  • 3
  • [ 41110-33-2 ]
  • [ 710322-57-9 ]
Reference: [1] European Journal of Medicinal Chemistry, 2009, vol. 44, # 11, p. 4413 - 4425
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