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[ CAS No. 24549-06-2 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
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Type HazMat fee for 500 gram (Estimated)
Excepted Quantity USD 0.00
Limited Quantity USD 15-60
Inaccessible (Haz class 6.1), Domestic USD 80+
Inaccessible (Haz class 6.1), International USD 150+
Accessible (Haz class 3, 4, 5 or 8), Domestic USD 100+
Accessible (Haz class 3, 4, 5 or 8), International USD 200+
Chemical Structure| 24549-06-2
Chemical Structure| 24549-06-2
Structure of 24549-06-2 * Storage: {[proInfo.prStorage]}

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Product Details of [ 24549-06-2 ]

CAS No. :24549-06-2 MDL No. :MFCD00007752
Formula : C9H13N Boiling Point : -
Linear Structure Formula :(C2H5)(CH3)C6H3NH2 InChI Key :JJVKJJNCIILLRP-UHFFFAOYSA-N
M.W : 135.21 Pubchem ID :32485
Synonyms :

Calculated chemistry of [ 24549-06-2 ]      Expand+

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 ?2

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) : 2.01
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 : 2.28

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 [ 24549-06-2 ]

Signal Word:Danger Class:6.1
Precautionary Statements:P210-P260-P280-P304+P340-P311 UN#:2810
Hazard Statements:H227-H302-H311+H331 Packing Group:Ⅲ
GHS Pictogram:

Application In Synthesis of [ 24549-06-2 ]

* 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 [ 24549-06-2 ]

[ 24549-06-2 ] Synthesis Path-Downstream   1~3

  • 1
  • [ 24549-06-2 ]
  • [ 26638-43-7 ]
  • methyl 2-(N-(2-ethyl-6-methylphenyl)sulfamoyl)benzoate [ No CAS ]
YieldReaction ConditionsOperation in experiment
With pyridine; In dichloromethane; at 40℃; for 16h; Methyl -(N-(2-ethyl-6-methylphenyl)sulfamoyl)benzoate (A2) To a solution of Al (300 mg, 1.28 mmol) and 2-ethyl-6-methyl-aniline (173 mg, 1.28 mmol) in DCM (5.00 mL) was added pyridine (202 mg, 2.56 mmol). The mixture was stirred at 40C for 16 hrs, after which TLC analysis (petroleum ether: ethyl acetate = 5:1, Rf = 0.29) indicated the reaction was complete. The reaction mixture was concentrated under reduced pressure to remove solvent to afford A2 (300 mg, crude) as a red oil, which was directly used without further purification.
  • 2
  • [ 24549-06-2 ]
  • [ 26638-43-7 ]
  • N-(2-ethyl-6-methylphenyl)-2-(pyrrolidine-1-carbonyl)benzenesulfonamide [ No CAS ]
  • 3
  • [ 13353-03-2 ]
  • [ 24549-06-2 ]
  • 2-methyl-6-ethyl-N-(methoxymethoxymethyl)aniline [ No CAS ]
YieldReaction ConditionsOperation in experiment
97.2% In benzene; at 75 - 80℃; for 18.0h; 2.7 mol of dimethoxymethoxymethane, 0.5 mol of 2,6-methylethylaniline and 100 mLBenzene was added to the reaction flask and incubated at 75-80 C for 18 h.After the completion of the reaction, the methoxymethanol and benzene recovered were separated and separated.Distillation gives 2,6-methyl-N-(methoxymethoxymethyl)aniline,The yield was 97.2% and the content was 98.9%.The total yield of the above two steps was 93.51%.
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