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[ CAS No. 42821-92-1 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 42821-92-1
Chemical Structure| 42821-92-1
Chemical Structure| 42821-92-1
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Product Details of [ 42821-92-1 ]

CAS No. :42821-92-1 MDL No. :MFCD06203889
Formula : C6H6N2O4 Boiling Point : -
Linear Structure Formula :- InChI Key :LNFWHIMRFZBBFO-UHFFFAOYSA-N
M.W : 170.12 Pubchem ID :353768
Synonyms :

Calculated chemistry of [ 42821-92-1 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.17
Num. rotatable bonds : 2
Num. H-bond acceptors : 4.0
Num. H-bond donors : 2.0
Molar Refractivity : 38.96
TPSA : 92.02 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) : -7.98 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.77
Log Po/w (XLOGP3) : -0.91
Log Po/w (WLOGP) : -1.15
Log Po/w (MLOGP) : -1.06
Log Po/w (SILICOS-IT) : 1.05
Consensus Log Po/w : -0.26

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.56
Solubility : 46.9 mg/ml ; 0.276 mol/l
Class : Very soluble
Log S (Ali) : -0.54
Solubility : 49.1 mg/ml ; 0.289 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.54
Solubility : 4.93 mg/ml ; 0.029 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.64

Safety of [ 42821-92-1 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 42821-92-1 ]

* 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 [ 42821-92-1 ]
  • Downstream synthetic route of [ 42821-92-1 ]

[ 42821-92-1 ] Synthesis Path-Upstream   1~5

  • 1
  • [ 42821-92-1 ]
  • [ 1820-81-1 ]
Reference: [1] Patent: US4329460, 1982, A,
  • 2
  • [ 42821-92-1 ]
  • [ 3177-20-6 ]
Reference: [1] Patent: US6107297, 2000, A,
  • 3
  • [ 67-56-1 ]
  • [ 23945-44-0 ]
  • [ 42821-92-1 ]
Reference: [1] Journal of Medicinal Chemistry, 2009, vol. 52, # 1, p. 87 - 94
[2] Canadian Journal of Chemistry, 2005, vol. 83, # 10, p. 1731 - 1740
  • 4
  • [ 4433-40-3 ]
  • [ 42821-92-1 ]
Reference: [1] Canadian Journal of Chemistry, 2005, vol. 83, # 10, p. 1731 - 1740
  • 5
  • [ 1195-08-0 ]
  • [ 42821-92-1 ]
Reference: [1] Canadian Journal of Chemistry, 2005, vol. 83, # 10, p. 1731 - 1740
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