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[ CAS No. 116668-47-4 ] {[proInfo.proName]}

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Chemical Structure| 116668-47-4
Chemical Structure| 116668-47-4
Structure of 116668-47-4 * Storage: {[proInfo.prStorage]}
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Product Details of [ 116668-47-4 ]

CAS No. :116668-47-4 MDL No. :MFCD01861831
Formula : C11H9NO2 Boiling Point : -
Linear Structure Formula :- InChI Key :NZTPZUIIYNYZKT-UHFFFAOYSA-N
M.W : 187.19 Pubchem ID :2733954
Synonyms :

Calculated chemistry of [ 116668-47-4 ]

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 2.0
Molar Refractivity : 55.31
TPSA : 63.32 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.6 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.26
Log Po/w (XLOGP3) : 2.6
Log Po/w (WLOGP) : 2.13
Log Po/w (MLOGP) : 2.02
Log Po/w (SILICOS-IT) : 1.61
Consensus Log Po/w : 1.92

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.1
Solubility : 0.148 mg/ml ; 0.000792 mol/l
Class : Soluble
Log S (Ali) : -3.58
Solubility : 0.0494 mg/ml ; 0.000264 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.09
Solubility : 0.153 mg/ml ; 0.000815 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 116668-47-4 ]

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 [ 116668-47-4 ]

* 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 [ 116668-47-4 ]
  • Downstream synthetic route of [ 116668-47-4 ]

[ 116668-47-4 ] Synthesis Path-Upstream   1~7

  • 1
  • [ 116668-47-4 ]
  • [ 5042-97-7 ]
Reference: [1] Patent: WO2004/48314, 2004, A1, . Location in patent: Page 45-46
[2] Patent: WO2006/85118, 2006, A2, . Location in patent: Page/Page column 29
  • 2
  • [ 67-56-1 ]
  • [ 116668-47-4 ]
  • [ 5159-59-1 ]
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2011, vol. 21, # 17, p. 5033 - 5036
[2] Journal of Medicinal Chemistry, 2006, vol. 49, # 24, p. 7108 - 7118
[3] Journal of the American Chemical Society, 2008, vol. 130, # 50, p. 16836 - 16837
[4] Journal of Molecular Structure, 2008, vol. 891, # 1-3, p. 346 - 350
[5] Journal of Polymer Science, Part A: Polymer Chemistry, 2011, vol. 49, # 14, p. 3020 - 3029
[6] ChemMedChem, 2010, vol. 5, # 1, p. 65 - 78
  • 3
  • [ 71590-34-6 ]
  • [ 116668-47-4 ]
Reference: [1] Journal of the American Pharmaceutical Association. American, 1952, vol. 41, # 12, p. 657 - 658
  • 4
  • [ 5783-91-5 ]
  • [ 116668-47-4 ]
Reference: [1] Journal of the American Pharmaceutical Association. American, 1952, vol. 41, # 12, p. 657 - 658
  • 5
  • [ 46816-16-4 ]
  • [ 116668-47-4 ]
Reference: [1] Chemische Berichte, 1925, vol. 58, p. 1216
  • 6
  • [ 71590-32-4 ]
  • [ 116668-47-4 ]
Reference: [1] Journal of the American Pharmaceutical Association. American, 1952, vol. 41, # 12, p. 657 - 658
  • 7
  • [ 83008-10-0 ]
  • [ 116668-47-4 ]
Reference: [1] Chemische Berichte, 1925, vol. 58, p. 1216
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