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[ CAS No. 117-79-3 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 117-79-3
Chemical Structure| 117-79-3
Chemical Structure| 117-79-3
Structure of 117-79-3 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 117-79-3 ]

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Product Details of [ 117-79-3 ]

CAS No. :117-79-3 MDL No. :MFCD00001233
Formula : C14H9NO2 Boiling Point : -
Linear Structure Formula :C6H4(CO)2C6H3NH2 InChI Key :XOGPDSATLSAZEK-UHFFFAOYSA-N
M.W : 223.23 Pubchem ID :8341
Synonyms :

Calculated chemistry of [ 117-79-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 17
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 64.15
TPSA : 60.16 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -5.31 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.57
Log Po/w (XLOGP3) : 3.31
Log Po/w (WLOGP) : 2.05
Log Po/w (MLOGP) : 1.25
Log Po/w (SILICOS-IT) : 2.81
Consensus Log Po/w : 2.2

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.83
Solubility : 0.0329 mg/ml ; 0.000147 mol/l
Class : Soluble
Log S (Ali) : -4.25
Solubility : 0.0126 mg/ml ; 0.0000563 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -4.89
Solubility : 0.00287 mg/ml ; 0.0000129 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 1.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.12

Safety of [ 117-79-3 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H351-H361 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 117-79-3 ]

* 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 [ 117-79-3 ]
  • Downstream synthetic route of [ 117-79-3 ]

[ 117-79-3 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 117-79-3 ]
  • [ 613-14-9 ]
Reference: [1] Tetrahedron Letters, 2003, vol. 44, # 6, p. 1215 - 1219
[2] Journal of Organic Chemistry, 2003, vol. 68, # 2, p. 216 - 226
[3] Tetrahedron, 2017, vol. 73, # 40, p. 5892 - 5899
  • 2
  • [ 117-79-3 ]
  • [ 7321-27-9 ]
Reference: [1] Tetrahedron Letters, 2003, vol. 44, # 6, p. 1215 - 1219
[2] Journal of Nanoscience and Nanotechnology, 2012, vol. 12, # 5, p. 4269 - 4273
[3] Patent: US8410311, 2013, B1,
[4] Dyes and Pigments, 2015, vol. 120, p. 30 - 36
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