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[ CAS No. 552-82-9 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 552-82-9
Chemical Structure| 552-82-9
Structure of 552-82-9 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 552-82-9 ]

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Product Details of [ 552-82-9 ]

CAS No. :552-82-9 MDL No. :MFCD00041900
Formula : C13H13N Boiling Point : No data available
Linear Structure Formula :- InChI Key :DYFFAVRFJWYYQO-UHFFFAOYSA-N
M.W : 183.25 Pubchem ID :11098
Synonyms :

Calculated chemistry of [ 552-82-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.08
Num. rotatable bonds : 2
Num. H-bond acceptors : 0.0
Num. H-bond donors : 0.0
Molar Refractivity : 60.89
TPSA : 3.24 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -4.65 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.46
Log Po/w (XLOGP3) : 3.9
Log Po/w (WLOGP) : 3.45
Log Po/w (MLOGP) : 3.61
Log Po/w (SILICOS-IT) : 2.67
Consensus Log Po/w : 3.22

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.94
Solubility : 0.0213 mg/ml ; 0.000116 mol/l
Class : Soluble
Log S (Ali) : -3.67
Solubility : 0.0395 mg/ml ; 0.000216 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.64
Solubility : 0.00423 mg/ml ; 0.0000231 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 1.65

Safety of [ 552-82-9 ]

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

Application In Synthesis of [ 552-82-9 ]

* 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 [ 552-82-9 ]

[ 552-82-9 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 552-82-9 ]
  • [ 262373-15-9 ]
  • N,3-dimethyl-N,N-diphenylbenzenaminium triflate [ No CAS ]
  • N,4-dimethyl-N,N-diphenylbenzenaminium triflate [ No CAS ]
  • 2
  • [ 2875-79-8 ]
  • [ 552-82-9 ]
YieldReaction ConditionsOperation in experiment
78% With sodium tetrahydroborate; iodine; In tetrahydrofuran; at 20 - 66℃; for 6h; 500 mg (1.9 mmol) of <strong>[2875-79-8]N,N-diphenyl-1-imidazolecarboxamide</strong> was added to a 50 mL round bottom flask, and dissolved in 20 mL of THF.359 mg (9.5 mmol) of sodium borohydride and 482 mg (1.9 mmol) of iodine were added thereto under stirring at room temperature, and the mixture was transferred to an oil bath at 66 C to reflux.The reaction progress was detected by TLC, and the reaction liquid was completely obtained after the reaction for 6 hours.Then, the obtained reaction liquid was washed with 5% hydrochloric acid, water, 5% sodium hydroxide and water in an ice bath, and after washing, it was extracted twice with 50 mL of dichloromethane, and the organic layer was washed with saturated brine. Dry with anhydrous sodium sulfate. The dried solution is then steamed to remove the solution.And the crude product is separated and purified by column chromatography.The target product N-methyldiphenylamine 271 mg was obtained in a yield of 78%.
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