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[ CAS No. 366-84-7 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 366-84-7
Chemical Structure| 366-84-7
Chemical Structure| 366-84-7
Structure of 366-84-7 * Storage: {[proInfo.prStorage]}
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Product Details of [ 366-84-7 ]

CAS No. :366-84-7 MDL No. :MFCD00748342
Formula : C10H13NO2 Boiling Point : -
Linear Structure Formula :- InChI Key :WCTQEHGXBKFLKG-UHFFFAOYSA-N
M.W :179.22 Pubchem ID :436161
Synonyms :

Calculated chemistry of [ 366-84-7 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.3
Num. rotatable bonds : 4
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 50.2
TPSA : 52.32 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.33 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.11
Log Po/w (XLOGP3) : 1.5
Log Po/w (WLOGP) : 1.17
Log Po/w (MLOGP) : 1.67
Log Po/w (SILICOS-IT) : 1.67
Consensus Log Po/w : 1.62

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.97
Solubility : 1.9 mg/ml ; 0.0106 mol/l
Class : Very soluble
Log S (Ali) : -2.21
Solubility : 1.11 mg/ml ; 0.00622 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.92
Solubility : 0.214 mg/ml ; 0.00119 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.35

Safety of [ 366-84-7 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338-P310 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 366-84-7 ]

* 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.

  • Upstream synthesis route of [ 366-84-7 ]
  • Downstream synthetic route of [ 366-84-7 ]

[ 366-84-7 ] Synthesis Path-Upstream   1~9

  • 1
  • [ 366-84-7 ]
  • [ 56-91-7 ]
YieldReaction ConditionsOperation in experiment
91% at 80℃; for 1 h; 2) adding ethyl 4-aminomethylbenzoate to the concentrated sulfuric acid solution,The molar ratio of sulfuric acid to 4-aminomethylalkyl benzoate is 2:1,The reaction was stirred at 80 ° C for 1 h, and after completion of the reaction, it was cooled to room temperature.Add water (the amount of water is 20 times the amount of methyl 4-aminomethylbenzoate), then add ammonia water dropwise to the solution to make the solution alkaline.There is a lot of solids to precipitate, filter, wash,Drying gave a white solid aminotoluic acid.
Reference: [1] Patent: CN108623488, 2018, A, . Location in patent: Paragraph 0040; 0042; 0043; 0045; 0046; 0048; 0053
  • 2
  • [ 56-91-7 ]
  • [ 64-17-5 ]
  • [ 366-84-7 ]
YieldReaction ConditionsOperation in experiment
90% at 20℃; for 4.5 h; Cooling with ice; Reflux Example 1 Preparation of p-aminomethylbenzoic acid ethyl ester
In 250mL neck round bottom flask was added 7.5g (50mmol) p-aminomethylbenzoic acid. Added with 100mL anhydrous ethanol. In an ice bath, was slowly added thionyl chloride 20.8g (175mmol), after the addition was complete, stirring at room temperature after 30min, was heated at reflux for 4h. After stopping the heating, removal of the ethanol under reduced pressure to give a white solid. The solid was dissolved with 150mL ethyl acetate in an ice bath was slowly added 35percent NaOH aqueous solution to pH 7-8. Still stratification, washed three times with saturated saline aqueous layer was removed, and the organic layer, each 30mL. Dried over anhydrous sodium sulfate, filtered, and concentrated to give a yellow solid, 90percent yield.
Reference: [1] Patent: CN104016942, 2016, B, . Location in patent: Paragraph 0090; 0091; 0092
[2] Journal of the American Chemical Society, 1943, vol. 65, p. 2281,2283
[3] Organic and Biomolecular Chemistry, 2013, vol. 11, # 36, p. 6023 - 6028
[4] Journal of the American Society for Mass Spectrometry, 2018, vol. 29, # 4, p. 694 - 703
  • 3
  • [ 1201-90-7 ]
  • [ 366-84-7 ]
Reference: [1] Patent: CN108623488, 2018, A, . Location in patent: Paragraph 0040; 0041; 0046; 0047
  • 4
  • [ 26496-94-6 ]
  • [ 366-84-7 ]
Reference: [1] Patent: CN108623488, 2018, A, . Location in patent: Paragraph 0043; 0044
  • 5
  • [ 7153-22-2 ]
  • [ 366-84-7 ]
Reference: [1] Inorganic Chemistry, 2018, vol. 57, # 24, p. 15069 - 15078
[2] Recueil des Travaux Chimiques des Pays-Bas, 1947, vol. 66, p. 257,258
[3] Fortschr. Teerfarbenfabr. Verw. Industriezweige, vol. 17, p. 2514
  • 6
  • [ 64-17-5 ]
  • [ 2393-20-6 ]
  • [ 366-84-7 ]
Reference: [1] Patent: CN108794492, 2018, A, . Location in patent: Paragraph 0060; 0061
  • 7
  • [ 56-91-7 ]
  • [ 366-84-7 ]
Reference: [1] Patent: EP976722, 2000, A1,
  • 8
  • [ 56-91-7 ]
  • [ 366-84-7 ]
Reference: [1] Patent: US5834468, 1998, A,
  • 9
  • [ 7153-22-2 ]
  • [ 366-84-7 ]
  • [ 131065-88-8 ]
Reference: [1] Helvetica Chimica Acta, 1930, vol. 13, p. 457,470
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