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[ CAS No. 16600-92-3 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 16600-92-3
Chemical Structure| 16600-92-3
Chemical Structure| 16600-92-3
Structure of 16600-92-3 * Storage: {[proInfo.prStorage]}
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Product Details of [ 16600-92-3 ]

CAS No. :16600-92-3 MDL No. :MFCD00016996
Formula : C6H5NO5 Boiling Point : -
Linear Structure Formula :- InChI Key :QSVQZFVXAUGEMT-UHFFFAOYSA-N
M.W : 171.11 Pubchem ID :85509
Synonyms :

Calculated chemistry of [ 16600-92-3 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 5.0
Num. H-bond donors : 3.0
Molar Refractivity : 41.33
TPSA : 106.51 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 : Yes
Log Kp (skin permeation) : -6.07 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.42
Log Po/w (XLOGP3) : 1.79
Log Po/w (WLOGP) : 0.71
Log Po/w (MLOGP) : -0.85
Log Po/w (SILICOS-IT) : -1.7
Consensus Log Po/w : 0.07

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.33
Solubility : 0.796 mg/ml ; 0.00465 mol/l
Class : Soluble
Log S (Ali) : -3.65
Solubility : 0.0387 mg/ml ; 0.000226 mol/l
Class : Soluble
Log S (SILICOS-IT) : -0.05
Solubility : 153.0 mg/ml ; 0.893 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.75

Safety of [ 16600-92-3 ]

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 [ 16600-92-3 ]

* 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 [ 16600-92-3 ]
  • Downstream synthetic route of [ 16600-92-3 ]

[ 16600-92-3 ] Synthesis Path-Upstream   1~9

  • 1
  • [ 108-73-6 ]
  • [ 16600-92-3 ]
Reference: [1] Journal of the American Chemical Society, 1988, vol. 110, # 20, p. 6818 - 6825
[2] Tetrahedron, 2011, vol. 67, # 35, p. 6746 - 6752
[3] Justus Liebigs Annalen der Chemie, 1861, vol. 119, p. 201
[4] Journal of Organic Chemistry, 1954, vol. 19, p. 1359
  • 2
  • [ 480-66-0 ]
  • [ 16600-92-3 ]
Reference: [1] Monatshefte fuer Chemie, 1982, vol. 113, p. 73 - 80
  • 3
  • [ 63458-87-7 ]
  • [ 16600-92-3 ]
Reference: [1] Chemische Berichte, 1908, vol. 41, p. 4175
  • 4
  • [ 67-56-1 ]
  • [ 108-73-6 ]
  • [ 16600-92-3 ]
  • [ 16600-93-4 ]
  • [ 16600-95-6 ]
  • [ 109482-55-5 ]
Reference: [1] Indian Journal of Chemistry, Section B: Organic Chemistry Including Medicinal Chemistry, 1986, vol. 25, p. 1184 - 1185
[2] Indian Journal of Chemistry, Section B: Organic Chemistry Including Medicinal Chemistry, 1986, vol. 25, p. 1184 - 1185
  • 5
  • [ 108-73-6 ]
  • [ 16600-92-3 ]
  • [ 16600-93-4 ]
  • [ 16600-95-6 ]
  • [ 109482-55-5 ]
Reference: [1] Indian Journal of Chemistry, Section B: Organic Chemistry Including Medicinal Chemistry, 1986, vol. 25, p. 1184 - 1185
  • 6
  • [ 108-73-6 ]
  • [ 16600-92-3 ]
  • [ 4328-17-0 ]
Reference: [1] Organic Process Research and Development, 2014, vol. 18, # 11, p. 1360 - 1366
  • 7
  • [ 10135-18-9 ]
  • [ 16600-92-3 ]
Reference: [1] Chemische Berichte, 1908, vol. 41, p. 4175
  • 8
  • [ 108-73-6 ]
  • [ 64-19-7 ]
  • [ 16600-92-3 ]
  • [ 16600-93-4 ]
  • [ 16600-95-6 ]
  • [ 109482-55-5 ]
Reference: [1] Indian Journal of Chemistry, Section B: Organic Chemistry Including Medicinal Chemistry, 1986, vol. 25, p. 1184 - 1185
[2] Indian Journal of Chemistry, Section B: Organic Chemistry Including Medicinal Chemistry, 1986, vol. 25, p. 1184 - 1185
  • 9
  • [ 108-73-6 ]
  • [ 7697-37-2 ]
  • [ 16600-92-3 ]
Reference: [1] Justus Liebigs Annalen der Chemie, 1861, vol. 119, p. 201
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