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[ CAS No. 92-50-2 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 92-50-2
Chemical Structure| 92-50-2
Chemical Structure| 92-50-2
Structure of 92-50-2 * Storage: {[proInfo.prStorage]}
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Product Details of [ 92-50-2 ]

CAS No. :92-50-2 MDL No. :MFCD00020575
Formula : C10H15NO Boiling Point : -
Linear Structure Formula :- InChI Key :HYVGFUIWHXLVNV-UHFFFAOYSA-N
M.W : 165.23 Pubchem ID :62338
Synonyms :

Calculated chemistry of [ 92-50-2 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.4
Num. rotatable bonds : 4
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 51.42
TPSA : 23.47 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) : -5.82 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.05
Log Po/w (XLOGP3) : 2.1
Log Po/w (WLOGP) : 1.51
Log Po/w (MLOGP) : 1.83
Log Po/w (SILICOS-IT) : 1.46
Consensus Log Po/w : 1.79

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.29
Solubility : 0.841 mg/ml ; 0.00509 mol/l
Class : Soluble
Log S (Ali) : -2.22
Solubility : 0.988 mg/ml ; 0.00598 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.75
Solubility : 0.293 mg/ml ; 0.00177 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.06

Safety of [ 92-50-2 ]

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

Application In Synthesis of [ 92-50-2 ]

* 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.

  • Upstream synthesis route of [ 92-50-2 ]
  • Downstream synthetic route of [ 92-50-2 ]

[ 92-50-2 ] Synthesis Path-Upstream   1~5

  • 1
  • [ 75-21-8 ]
  • [ 103-69-5 ]
  • [ 92-50-2 ]
YieldReaction ConditionsOperation in experiment
99.4% at 102 - 133℃; for 4 h; Autoclave; Inert atmosphere; Industrial scale The autoclave was purged with nitrogen and under nitrogen protection, 24.2 kg (200 mol) of N-ethylaniline, 8.9 kg (202 mol) of ethylene oxide, 242 g (1.9 mol) of taurine were added, and the autoclave was closed. Cap, and tighten, open the heating, heating to 102 °C at a heating rate of 1 °C / min, stop heating, the reaction temperature rose to 133 °C reaction 4. Oh, after the reaction is completed, cooled to 40 °C, discharge, 32.8 kg of N-ethyl-N-hydroxyethylaniline was obtained in a yield of 99.4percent.
Reference: [1] Patent: CN108117492, 2018, A, . Location in patent: Paragraph 0050; 0052; 0054; 0056; 0057; 0058
[2] Journal of the American Chemical Society, 1944, vol. 66, p. 1640
[3] Bulletin de la Societe Chimique de France, 1927, vol. <4>41, p. 937
  • 2
  • [ 64-19-7 ]
  • [ 122-98-5 ]
  • [ 92-50-2 ]
Reference: [1] Journal of the American Chemical Society, 2015, vol. 137, # 42, p. 13580 - 13587
[2] Journal of the American Chemical Society, 2014, vol. 136, # 40, p. 14314 - 14319
  • 3
  • [ 103-69-5 ]
  • [ 107-07-3 ]
  • [ 92-50-2 ]
Reference: [1] Journal of Materials Chemistry C, 2015, vol. 3, # 17, p. 4545 - 4552
[2] Chemische Berichte, 1884, vol. 17, p. 678
[3] Patent: DE163043, , ,
[4] Chemische Berichte, 1884, vol. 17, p. 678
[5] Fortschr. Teerfarbenfabr. Verw. Industriezweige, vol. 8, p. 392
  • 4
  • [ 1310012-54-4 ]
  • [ 92-50-2 ]
  • [ 106-51-4 ]
Reference: [1] ChemMedChem, 2011, vol. 6, # 5, p. 869 - 875
  • 5
  • [ 7732-18-5 ]
  • [ 103-69-5 ]
  • [ 107-07-3 ]
  • [ 92-50-2 ]
Reference: [1] Fortschr. Teerfarbenfabr. Verw. Industriezweige, vol. 8, p. 392
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