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[ CAS No. 138372-67-5 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 138372-67-5
Chemical Structure| 138372-67-5
Structure of 138372-67-5 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 138372-67-5 ]

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Product Details of [ 138372-67-5 ]

CAS No. :138372-67-5 MDL No. :MFCD03093214
Formula : C30H30N4O2 Boiling Point : -
Linear Structure Formula :- InChI Key :FQJQNLKWTRGIEB-UHFFFAOYSA-N
M.W : 478.59 Pubchem ID :15320492
Synonyms :
UV :292 nm (in THF)
FL :347 nm (in THF) Materials Type :Other OLED Materials

Calculated chemistry of [ 138372-67-5 ]

Physicochemical Properties

Num. heavy atoms : 36
Num. arom. heavy atoms : 28
Fraction Csp3 : 0.27
Num. rotatable bonds : 6
Num. H-bond acceptors : 6.0
Num. H-bond donors : 0.0
Molar Refractivity : 142.44
TPSA : 77.84 Ų

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -3.84 cm/s

Lipophilicity

Log Po/w (iLOGP) : 5.54
Log Po/w (XLOGP3) : 7.57
Log Po/w (WLOGP) : 7.72
Log Po/w (MLOGP) : 5.89
Log Po/w (SILICOS-IT) : 7.4
Consensus Log Po/w : 6.82

Druglikeness

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

Water Solubility

Log S (ESOL) : -7.76
Solubility : 0.0000084 mg/ml ; 0.0000000175 mol/l
Class : Poorly soluble
Log S (Ali) : -9.04
Solubility : 0.000000435 mg/ml ; 0.0000000009 mol/l
Class : Poorly soluble
Log S (SILICOS-IT) : -11.67
Solubility : 0.000000001 mg/ml ; 0.0 mol/l
Class : Insoluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 4.16

Safety of [ 138372-67-5 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P301+P312-P302+P352-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H320-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 138372-67-5 ]

* 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.

  • Downstream synthetic route of [ 138372-67-5 ]

[ 138372-67-5 ] Synthesis Path-Downstream   1~3

  • 1
  • [ 189114-69-0 ]
  • [ 138372-67-5 ]
YieldReaction ConditionsOperation in experiment
With trichlorophosphate Heating;
  • 2
  • [ 2760-98-7 ]
  • 1,3-bis(5-(4-(tert-butyl)phenyl)-1,3,4-oxadiazol-2-yl)benzene [ No CAS ]
  • 3
  • [ 1710-98-1 ]
  • [ 138372-67-5 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: pyridine / dimethylformamide 2: POCl3 / Heating
Same Skeleton Products
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