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[ CAS No. 23814-14-4 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 23814-14-4
Chemical Structure| 23814-14-4
Chemical Structure| 23814-14-4
Structure of 23814-14-4 * Storage: {[proInfo.prStorage]}
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Product Details of [ 23814-14-4 ]

CAS No. :23814-14-4 MDL No. :MFCD01233165
Formula : C8H6N2O3 Boiling Point : -
Linear Structure Formula :- InChI Key :YIGYJEWJHOCKSR-UHFFFAOYSA-N
M.W : 178.15 Pubchem ID :780757
Synonyms :

Calculated chemistry of [ 23814-14-4 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 3.0
Molar Refractivity : 45.88
TPSA : 85.95 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) : -7.32 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.66
Log Po/w (XLOGP3) : 0.09
Log Po/w (WLOGP) : 0.55
Log Po/w (MLOGP) : 0.49
Log Po/w (SILICOS-IT) : 1.51
Consensus Log Po/w : 0.66

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.45
Solubility : 6.36 mg/ml ; 0.0357 mol/l
Class : Very soluble
Log S (Ali) : -1.45
Solubility : 6.33 mg/ml ; 0.0355 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.19
Solubility : 1.15 mg/ml ; 0.00646 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.38

Safety of [ 23814-14-4 ]

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 [ 23814-14-4 ]

* 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 [ 23814-14-4 ]
  • Downstream synthetic route of [ 23814-14-4 ]

[ 23814-14-4 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 75-44-5 ]
  • [ 619-05-6 ]
  • [ 23814-14-4 ]
Reference: [1] Chemische Berichte, 1890, vol. 23, p. 3629
[2] Bioorganic and Medicinal Chemistry Letters, 2004, vol. 14, # 4, p. 919 - 923
  • 2
  • [ 20632-43-3 ]
  • [ 23814-14-4 ]
Reference: [1] Chemische Berichte, 1872, vol. 5, p. 201[2] Journal fuer Praktische Chemie (Leipzig), 1872, vol. <2> 5, p. 241
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