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[ CAS No. 104-42-7 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 104-42-7
Chemical Structure| 104-42-7
Structure of 104-42-7 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 104-42-7 ]

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Product Details of [ 104-42-7 ]

CAS No. :104-42-7 MDL No. :MFCD00007919
Formula : C18H31N Boiling Point : No data available
Linear Structure Formula :CH3(CH2)11C6H4NH2 InChI Key :KLPPPIIIEMUEGP-UHFFFAOYSA-N
M.W : 261.45 Pubchem ID :7701
Synonyms :

Calculated chemistry of [ 104-42-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 19
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.67
Num. rotatable bonds : 11
Num. H-bond acceptors : 0.0
Num. H-bond donors : 1.0
Molar Refractivity : 88.69
TPSA : 26.02 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -2.6 cm/s

Lipophilicity

Log Po/w (iLOGP) : 4.01
Log Po/w (XLOGP3) : 7.46
Log Po/w (WLOGP) : 5.74
Log Po/w (MLOGP) : 4.85
Log Po/w (SILICOS-IT) : 5.71
Consensus Log Po/w : 5.56

Druglikeness

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

Water Solubility

Log S (ESOL) : -5.67
Solubility : 0.000561 mg/ml ; 0.00000215 mol/l
Class : Moderately soluble
Log S (Ali) : -7.84
Solubility : 0.00000379 mg/ml ; 0.0000000145 mol/l
Class : Poorly soluble
Log S (SILICOS-IT) : -6.88
Solubility : 0.0000344 mg/ml ; 0.000000132 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 1.0 alert
Brenk : 1.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 1.95

Safety of [ 104-42-7 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P305+P351+P338 UN#:
Hazard Statements:H302-H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 104-42-7 ]

* 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 [ 104-42-7 ]

[ 104-42-7 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 6914-79-0 ]
  • [ 104-42-7 ]
  • [ 1210045-25-2 ]
  • 2
  • [ 136-77-6 ]
  • [ 104-42-7 ]
  • 4-dodecyl-4′-hexyl-3′-hydroxydiphenylamine [ No CAS ]
YieldReaction ConditionsOperation in experiment
With toluene-4-sulfonic acid; at 203℃; for 4h;Dean-Stark; A 50 mL three-neck flask equipped with an overhead stirrer, thermocouple, and a Dean-Stark trap topped by a spiral condenser was charged with 16.7 g dodecyl aniline, 10.3 g 4-hexylresorcinol, and 0.8 g p-toluene sulfonic acid. The reaction was stirred at 203 C. for 4 h. The product was taken up in xylenes, extracted with aqueous sodium bicarbonate, and washed with water. Volatiles were removed by rotary evaporation, followed by vacuum distillation to yield the product as a dark orange oil.
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