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[ CAS No. 60480-69-5 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 60480-69-5
Chemical Structure| 60480-69-5
Chemical Structure| 60480-69-5
Structure of 60480-69-5 * Storage: {[proInfo.prStorage]}
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Product Details of [ 60480-69-5 ]

CAS No. :60480-69-5 MDL No. :MFCD30291789
Formula : C14H16N2O Boiling Point : -
Linear Structure Formula :- InChI Key :DNJBLXBGYRYOBT-UHFFFAOYSA-N
M.W : 228.29 Pubchem ID :12361788
Synonyms :

Calculated chemistry of [ 60480-69-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 17
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.36
Num. rotatable bonds : 2
Num. H-bond acceptors : 1.0
Num. H-bond donors : 2.0
Molar Refractivity : 68.35
TPSA : 44.89 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.19 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.98
Log Po/w (XLOGP3) : 2.12
Log Po/w (WLOGP) : 2.16
Log Po/w (MLOGP) : 1.81
Log Po/w (SILICOS-IT) : 3.04
Consensus Log Po/w : 2.22

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.85
Solubility : 0.322 mg/ml ; 0.00141 mol/l
Class : Soluble
Log S (Ali) : -2.69
Solubility : 0.462 mg/ml ; 0.00202 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.56
Solubility : 0.00633 mg/ml ; 0.0000277 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 1.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.61

Safety of [ 60480-69-5 ]

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 [ 60480-69-5 ]

* 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 [ 60480-69-5 ]
  • Downstream synthetic route of [ 60480-69-5 ]

[ 60480-69-5 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 108-24-7 ]
  • [ 61894-99-3 ]
  • [ 60480-69-5 ]
Reference: [1] Advanced Synthesis and Catalysis, 2014, vol. 356, # 9, p. 1937 - 1942
[2] Journal of Medicinal Chemistry, 1998, vol. 41, # 4, p. 451 - 467
  • 2
  • [ 27514-08-5 ]
  • [ 60480-69-5 ]
Reference: [1] Patent: US3959309, 1976, A,
[2] Patent: US4062864, 1977, A,
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