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[ CAS No. 13255-50-0 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 13255-50-0
Chemical Structure| 13255-50-0
Chemical Structure| 13255-50-0
Structure of 13255-50-0 * Storage: {[proInfo.prStorage]}
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Product Details of [ 13255-50-0 ]

CAS No. :13255-50-0 MDL No. :MFCD03840703
Formula : C11H13NO2 Boiling Point : -
Linear Structure Formula :- InChI Key :OMFHZDXZIJJKFP-UHFFFAOYSA-N
M.W : 191.23 Pubchem ID :83270
Synonyms :

Calculated chemistry of [ 13255-50-0 ]

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.27
Num. rotatable bonds : 4
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 54.44
TPSA : 46.17 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.43 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.86
Log Po/w (XLOGP3) : 1.46
Log Po/w (WLOGP) : 1.64
Log Po/w (MLOGP) : 1.47
Log Po/w (SILICOS-IT) : 2.1
Consensus Log Po/w : 1.71

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.0
Solubility : 1.92 mg/ml ; 0.01 mol/l
Class : Very soluble
Log S (Ali) : -2.04
Solubility : 1.76 mg/ml ; 0.00921 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.17
Solubility : 0.129 mg/ml ; 0.000673 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 13255-50-0 ]

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 [ 13255-50-0 ]

* 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 [ 13255-50-0 ]
  • Downstream synthetic route of [ 13255-50-0 ]

[ 13255-50-0 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 671-16-9 ]
  • [ 13255-50-0 ]
  • [ 144464-32-4 ]
Reference: [1] Archiv der Pharmazie, 1992, vol. 325, # 9, p. 621 - 622
[2] Archiv der Pharmazie, 1992, vol. 325, # 9, p. 621 - 622
[3] Archiv der Pharmazie (Weinheim, Germany), 1991, vol. 324, # 9, p. 682
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