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[ CAS No. 2479-47-2 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 2479-47-2
Chemical Structure| 2479-47-2
Chemical Structure| 2479-47-2
Structure of 2479-47-2 * Storage: {[proInfo.prStorage]}
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Product Details of [ 2479-47-2 ]

CAS No. :2479-47-2 MDL No. :MFCD00438683
Formula : C15H18N2 Boiling Point : -
Linear Structure Formula :- InChI Key :ZYEDGEXYGKWJPB-UHFFFAOYSA-N
M.W : 226.32 Pubchem ID :75591
Synonyms :

Calculated chemistry of [ 2479-47-2 ]

Physicochemical Properties

Num. heavy atoms : 17
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.2
Num. rotatable bonds : 2
Num. H-bond acceptors : 0.0
Num. H-bond donors : 2.0
Molar Refractivity : 74.2
TPSA : 52.04 Ų

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 : Yes
Log Kp (skin permeation) : -5.78 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.05
Log Po/w (XLOGP3) : 2.67
Log Po/w (WLOGP) : 3.19
Log Po/w (MLOGP) : 3.2
Log Po/w (SILICOS-IT) : 2.81
Consensus Log Po/w : 2.78

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.32
Solubility : 0.109 mg/ml ; 0.000483 mol/l
Class : Soluble
Log S (Ali) : -3.41
Solubility : 0.0871 mg/ml ; 0.000385 mol/l
Class : Soluble
Log S (SILICOS-IT) : -5.03
Solubility : 0.00213 mg/ml ; 0.0000094 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 1.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.44

Safety of [ 2479-47-2 ]

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

Application In Synthesis of [ 2479-47-2 ]

* 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 [ 2479-47-2 ]
  • Downstream synthetic route of [ 2479-47-2 ]

[ 2479-47-2 ] Synthesis Path-Upstream   1~8

  • 1
  • [ 2479-47-2 ]
  • [ 6267-02-3 ]
Reference: [1] Journal of the American Chemical Society, 1938, vol. 60, p. 1458,1464
  • 2
  • [ 142-04-1 ]
  • [ 67-64-1 ]
  • [ 2479-47-2 ]
YieldReaction ConditionsOperation in experiment
80% at 160℃; for 18 h; Autoclave In a 1 L autoclave,Aniline hydrochloride 500 g, water 199 g,After 80 g of acetone was added,Under stirring,The mixture was heated to 160 ° C. and reacted for 18 hours.After cooling down,The solution was transferred to a 3 L separating funnel, diluted with 1600 g of ethyl acetate and 200 g of water. Next, 356 g of a 48 wtpercent sodium hydroxide aqueous solution was added and alkali treatment was carried out,The organic layer obtained by liquid separation was washed with 745 g of water.As a result of quantitating this organic layer by gas chromatography analysis using normal-hexadecane as an internal standard,249 g of 2,2-bis (4-aminophenyl) propane was produced (yield 80percent - based on acetone charged moles).
Reference: [1] Patent: JP5707935, 2015, B2, . Location in patent: Paragraph 0025
[2] Fortschr. Teerfarbenfabr. Verw. Industriezweige, vol. 14, p. 721
  • 3
  • [ 7051-12-9 ]
  • [ 2479-47-2 ]
Reference: [1] Patent: US4177211, 1979, A,
  • 4
  • [ 778-22-3 ]
  • [ 2479-47-2 ]
Reference: [1] Journal of the American Chemical Society, 1996, vol. 118, # 35, p. 8395 - 8407
  • 5
  • [ 72977-49-2 ]
  • [ 2479-47-2 ]
Reference: [1] Patent: US4177211, 1979, A,
  • 6
  • [ 7647-01-0 ]
  • [ 62-53-3 ]
  • [ 67-64-1 ]
  • [ 2479-47-2 ]
Reference: [1] Fortschr. Teerfarbenfabr. Verw. Industriezweige, vol. 14, p. 721
  • 7
  • [ 7732-18-5 ]
  • [ 62-53-3 ]
  • [ 67-64-1 ]
  • [ 2479-47-2 ]
Reference: [1] Fortschr. Teerfarbenfabr. Verw. Industriezweige, vol. 14, p. 721
  • 8
  • [ 7647-01-0 ]
  • [ 62-53-3 ]
  • [ 67-64-1 ]
  • [ 1962-08-9 ]
  • [ 2479-47-2 ]
Reference: [1] Justus Liebigs Annalen der Chemie, 1929, vol. 472, p. 34
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