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[ CAS No. 4733-39-5 ]

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Chemical Structure| 4733-39-5
Chemical Structure| 4733-39-5
Structure of 4733-39-5 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 4733-39-5 ]

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Alternatived Products of [ 4733-39-5 ]

Product Details of [ 4733-39-5 ]

CAS No. :4733-39-5 MDL No. :MFCD00004972
Formula : C26H20N2 Boiling Point : -
Linear Structure Formula :- InChI Key :STTGYIUESPWXOW-UHFFFAOYSA-N
M.W :360.45 Pubchem ID :65149
Synonyms :
UV :277 nm (in THF)
FL :386 nm (in THF) Materials Type :Other OLED Materials

Calculated chemistry of [ 4733-39-5 ]

Physicochemical Properties

Num. heavy atoms : 28
Num. arom. heavy atoms : 26
Fraction Csp3 : 0.08
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 117.85
TPSA : 25.78 Ų

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -3.88 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.59
Log Po/w (XLOGP3) : 6.51
Log Po/w (WLOGP) : 6.73
Log Po/w (MLOGP) : 4.69
Log Po/w (SILICOS-IT) : 7.01
Consensus Log Po/w : 5.71

Druglikeness

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

Water Solubility

Log S (ESOL) : -6.73
Solubility : 0.0000669 mg/ml ; 0.000000186 mol/l
Class : Poorly soluble
Log S (Ali) : -6.85
Solubility : 0.0000511 mg/ml ; 0.000000142 mol/l
Class : Poorly soluble
Log S (SILICOS-IT) : -10.77
Solubility : 0.0000000062 mg/ml ; 0.0 mol/l
Class : Insoluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 2.6

Safety of [ 4733-39-5 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P264-P270-P273-P301+P312-P330 UN#:N/A
Hazard Statements:H302-H413 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 4733-39-5 ]

* 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 [ 4733-39-5 ]
  • Downstream synthetic route of [ 4733-39-5 ]

[ 4733-39-5 ] Synthesis Path-Upstream   1~6

  • 1
  • [ 98-80-6 ]
  • [ 4733-39-5 ]
Reference: [1] Dalton Transactions, 2016, vol. 45, # 45, p. 18102 - 18112
  • 2
  • [ 95-54-5 ]
  • [ 4733-39-5 ]
Reference: [1] Dalton Transactions, 2016, vol. 45, # 45, p. 18102 - 18112
  • 3
  • [ 1311162-31-8 ]
  • [ 4733-39-5 ]
Reference: [1] Dalton Transactions, 2016, vol. 45, # 45, p. 18102 - 18112
  • 4
  • [ 495-41-0 ]
  • [ 4733-39-5 ]
Reference: [1] Journal of Organic Chemistry, 1954, vol. 19, p. 919,921
  • 5
  • [ 88-74-4 ]
  • [ 4733-39-5 ]
Reference: [1] Journal of Organic Chemistry, 1954, vol. 19, p. 919,921
  • 6
  • [ 70205-01-5 ]
  • [ 4733-39-5 ]
Reference: [1] Journal of Organic Chemistry, 1954, vol. 19, p. 919,921
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