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[ CAS No. 4627-22-9 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 4627-22-9
Chemical Structure| 4627-22-9
Structure of 4627-22-9 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 4627-22-9 ]

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Product Details of [ 4627-22-9 ]

CAS No. :4627-22-9 MDL No. :MFCD00417391
Formula : C20H27N Boiling Point : No data available
Linear Structure Formula :((CH3)3CC6H4)2NH InChI Key :OPEKHRGERHDLRK-UHFFFAOYSA-N
M.W : 281.44 Pubchem ID :458684
Synonyms :
Chemical Name :Bis(4-(tert-butyl)phenyl)amine

Calculated chemistry of [ 4627-22-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 21
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.4
Num. rotatable bonds : 4
Num. H-bond acceptors : 0.0
Num. H-bond donors : 1.0
Molar Refractivity : 94.53
TPSA : 12.03 ?2

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -3.18 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.81
Log Po/w (XLOGP3) : 6.81
Log Po/w (WLOGP) : 6.03
Log Po/w (MLOGP) : 5.32
Log Po/w (SILICOS-IT) : 5.32
Consensus Log Po/w : 5.46

Druglikeness

Lipinski : 1.0
Ghose : None
Veber : 0.0
Egan : 1.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -6.03
Solubility : 0.00026 mg/ml ; 0.000000925 mol/l
Class : Poorly soluble
Log S (Ali) : -6.87
Solubility : 0.0000379 mg/ml ; 0.000000135 mol/l
Class : Poorly soluble
Log S (SILICOS-IT) : -7.38
Solubility : 0.0000117 mg/ml ; 0.0000000414 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.16

Safety of [ 4627-22-9 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P305+P351+P338 UN#:
Hazard Statements:H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 4627-22-9 ]

* 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 [ 4627-22-9 ]

[ 4627-22-9 ] Synthesis Path-Downstream   1~5

  • 1
  • [ 626-44-8 ]
  • [ 4627-22-9 ]
  • [ 165820-83-7 ]
  • 2
  • [ 4627-22-9 ]
  • [ 4181-20-8 ]
  • C78H90N4 [ No CAS ]
  • 3
  • [ 949586-26-9 ]
  • [ 4627-22-9 ]
  • [ 34907-53-4 ]
  • (C6H13N(C6H3N(C6H4C(CH3)3)2)BC6H2(CH3)3)2C6H2 [ No CAS ]
  • 4
  • [ 40000-20-2 ]
  • [ 4627-22-9 ]
  • C32H33N3 [ No CAS ]
YieldReaction ConditionsOperation in experiment
92% With potassium acetate; triphenylphosphine; sodium t-butanolate; In toluene; at 80℃; for 8h;Inert atmosphere; Under an argon atmosphere, 12.96 g (50 mmol) of intermediate A-1, 14.07 g (50 mmol) of bis(4-tert-butylphenyl)amine, 9.60 g (100 mmol) of sodium t-butoxide were dissolved in 500 ml of dehydrated toluene. 0.23 g (1 mmol) of palladium acetate and 0.20 g (1 mmol) of triphenylphosphine were added under stirring, and the mixture was reacted at 80 ° C for 8 hours. After cooling, it was filtered through a Celite/silica gel funnel, and the filtrate was evaporated to remove organic solvent, and the residue was recrystallized from toluene and dried. 21.14 g (46 mmol) of compound HT1 was obtained in a yield of 92percent.
  • 5
  • [ 5394-23-0 ]
  • [ 4627-22-9 ]
  • 4,7-bis(di(4-tert-butylphenyl)amine)-1,10-phenanthroline [ No CAS ]
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