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[ CAS No. 7544-53-8 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 7544-53-8
Chemical Structure| 7544-53-8
Chemical Structure| 7544-53-8
Structure of 7544-53-8 * Storage: {[proInfo.prStorage]}
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Product Details of [ 7544-53-8 ]

CAS No. :7544-53-8 MDL No. :MFCD19205345
Formula : C9H13N Boiling Point : -
Linear Structure Formula :- InChI Key :QKMJJTJWNQXNEH-UHFFFAOYSA-N
M.W : 135.21 Pubchem ID :20153866
Synonyms :

Calculated chemistry of [ 7544-53-8 ]

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.33
Num. rotatable bonds : 1
Num. H-bond acceptors : 0.0
Num. H-bond donors : 1.0
Molar Refractivity : 45.59
TPSA : 26.02 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.42 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.99
Log Po/w (XLOGP3) : 2.4
Log Po/w (WLOGP) : 2.15
Log Po/w (MLOGP) : 2.46
Log Po/w (SILICOS-IT) : 2.38
Consensus Log Po/w : 2.27

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.57
Solubility : 0.365 mg/ml ; 0.0027 mol/l
Class : Soluble
Log S (Ali) : -2.59
Solubility : 0.349 mg/ml ; 0.00258 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.19
Solubility : 0.0883 mg/ml ; 0.000653 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 7544-53-8 ]

Signal Word:Warning Class:
Precautionary Statements:P501-P270-P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313-P301+P312+P330 UN#:
Hazard Statements:H302-H315-H319 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 7544-53-8 ]

* 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 [ 7544-53-8 ]

[ 7544-53-8 ] Synthesis Path-Downstream   1~8

  • 1
  • 1-ethyl-3-methyl-5-nitro-benzene [ No CAS ]
  • [ 7544-53-8 ]
YieldReaction ConditionsOperation in experiment
With hydrogenchloride; iron
  • 2
  • [ 7544-53-8 ]
  • [ 108-24-7 ]
  • [ 7544-58-3 ]
YieldReaction ConditionsOperation in experiment
With sodium acetate
  • 3
  • [ 620-14-4 ]
  • [ 7544-53-8 ]
  • 4
  • [ 7544-53-8 ]
  • [ 698-71-5 ]
YieldReaction ConditionsOperation in experiment
With palladium on activated charcoal; triethylbenzene
  • 6
  • [ 102-25-0 ]
  • bis-(5-ethyl-3-methyl-cyclohex-2-enylidene)-hydrazine [ No CAS ]
  • [ 7544-53-8 ]
  • 7
  • 3-ethenyl-5-methylaniline [ No CAS ]
  • [ 7544-53-8 ]
YieldReaction ConditionsOperation in experiment
80% With palladium 10% on activated carbon; hydrogen In methanol at 20℃; for 12h; 76.2 Step 2: 3-ethyI-5-methyI-aniline. To a solution of 3-ethenyl-5-methylaniline (0.98 g, 7.36 mmol) in MeOH (10 ml) under a nitrogen atmosphere was added 10 % Pd/C (200 mg). The suspension was degassed under vacuum and purged with H2 several times. The mixture was stirred under H2 (15 psi) at rt for 12 h. The solution was filtered and the filtrate was concentrated in vacuo to give the title compound as a black oil (Y = 80 %). 'H NMR (400 MHz, DMSO-i) d ppm 6.25 - 6.19 (m, 3H), 4.82 (s, 2H), 2.41 (q, J= 8 Hz, 2H), 2.11 (s, 3H), 1.1 1 (t, J= 8 Hz, 3H).
  • 8
  • [ 74586-53-1 ]
  • [ 7544-53-8 ]
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