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[ CAS No. 122-05-4 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 122-05-4
Chemical Structure| 122-05-4
Chemical Structure| 122-05-4
Structure of 122-05-4 * Storage: {[proInfo.prStorage]}
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Product Details of [ 122-05-4 ]

CAS No. :122-05-4 MDL No. :MFCD01630902
Formula : C6H4N2O4 Boiling Point : -
Linear Structure Formula :C4N2H2(COOH)2 InChI Key :GMIOYJQLNFNGPR-UHFFFAOYSA-N
M.W : 168.11 Pubchem ID :255280
Synonyms :

Calculated chemistry of [ 122-05-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 2
Num. H-bond acceptors : 6.0
Num. H-bond donors : 2.0
Molar Refractivity : 35.95
TPSA : 100.38 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) : -7.68 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.12
Log Po/w (XLOGP3) : -0.5
Log Po/w (WLOGP) : -0.13
Log Po/w (MLOGP) : -1.53
Log Po/w (SILICOS-IT) : -0.32
Consensus Log Po/w : -0.47

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -0.81
Solubility : 26.3 mg/ml ; 0.157 mol/l
Class : Very soluble
Log S (Ali) : -1.14
Solubility : 12.2 mg/ml ; 0.0724 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.39
Solubility : 68.0 mg/ml ; 0.405 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.7

Safety of [ 122-05-4 ]

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 [ 122-05-4 ]

* 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 [ 122-05-4 ]
  • Downstream synthetic route of [ 122-05-4 ]

[ 122-05-4 ] Synthesis Path-Upstream   1~6

  • 1
  • [ 123-32-0 ]
  • [ 98-97-5 ]
  • [ 5521-55-1 ]
  • [ 122-05-4 ]
Reference: [1] Chemistry of Heterocyclic Compounds (New York, NY, United States), 1995, vol. 31, # 1, p. 80 - 85[2] Khimiya Geterotsiklicheskikh Soedinenii, 1995, # 1, p. 90 - 96
[3] Chemistry of Heterocyclic Compounds (New York, NY, United States), 1995, vol. 31, # 1, p. 80 - 85[4] Khimiya Geterotsiklicheskikh Soedinenii, 1995, # 1, p. 90 - 96
[5] Chemistry of Heterocyclic Compounds (New York, NY, United States), 1995, vol. 31, # 1, p. 80 - 85[6] Khimiya Geterotsiklicheskikh Soedinenii, 1995, # 1, p. 90 - 96
  • 2
  • [ 122-05-4 ]
  • [ 290-37-9 ]
  • [ 98-97-5 ]
  • [ 15719-64-9 ]
Reference: [1] Chemische Berichte, 1893, vol. 26, p. 724
  • 3
  • [ 123-32-0 ]
  • [ 5521-55-1 ]
  • [ 122-05-4 ]
Reference: [1] Chemistry of Heterocyclic Compounds (New York, NY, United States), 1995, vol. 31, # 1, p. 80 - 85[2] Khimiya Geterotsiklicheskikh Soedinenii, 1995, # 1, p. 90 - 96
  • 4
  • [ 123-32-0 ]
  • [ 98-97-5 ]
  • [ 5521-55-1 ]
  • [ 122-05-4 ]
Reference: [1] Chemistry of Heterocyclic Compounds (New York, NY, United States), 1995, vol. 31, # 1, p. 80 - 85[2] Khimiya Geterotsiklicheskikh Soedinenii, 1995, # 1, p. 90 - 96
[3] Chemistry of Heterocyclic Compounds (New York, NY, United States), 1995, vol. 31, # 1, p. 80 - 85[4] Khimiya Geterotsiklicheskikh Soedinenii, 1995, # 1, p. 90 - 96
[5] Chemistry of Heterocyclic Compounds (New York, NY, United States), 1995, vol. 31, # 1, p. 80 - 85[6] Khimiya Geterotsiklicheskikh Soedinenii, 1995, # 1, p. 90 - 96
  • 5
  • [ 122-05-4 ]
  • [ 2050-89-7 ]
  • [ 100-26-5 ]
Reference: [1] Journal of Physical Chemistry B, 2001, vol. 105, # 37, p. 8838 - 8844
  • 6
  • [ 23046-95-9 ]
  • [ 940-07-8 ]
  • [ 122-05-4 ]
Reference: [1] Recueil des Travaux Chimiques des Pays-Bas, 1958, vol. 77, p. 842,847
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