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[ CAS No. 5031-78-7 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 5031-78-7
Chemical Structure| 5031-78-7
Chemical Structure| 5031-78-7
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Product Details of [ 5031-78-7 ]

CAS No. :5031-78-7 MDL No. :MFCD00008744
Formula : C14H12O2 Boiling Point : -
Linear Structure Formula :- InChI Key :DJNIFZYQFLFGDT-UHFFFAOYSA-N
M.W : 212.24 Pubchem ID :236783
Synonyms :

Calculated chemistry of [ 5031-78-7 ]

Physicochemical Properties

Num. heavy atoms : 16
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.07
Num. rotatable bonds : 3
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 63.15
TPSA : 26.3 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.26 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.58
Log Po/w (XLOGP3) : 3.29
Log Po/w (WLOGP) : 3.68
Log Po/w (MLOGP) : 2.87
Log Po/w (SILICOS-IT) : 3.42
Consensus Log Po/w : 3.17

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.59
Solubility : 0.0551 mg/ml ; 0.00026 mol/l
Class : Soluble
Log S (Ali) : -3.52
Solubility : 0.0645 mg/ml ; 0.000304 mol/l
Class : Soluble
Log S (SILICOS-IT) : -5.0
Solubility : 0.00214 mg/ml ; 0.0000101 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.45

Safety of [ 5031-78-7 ]

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

Application In Synthesis of [ 5031-78-7 ]

* 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 [ 5031-78-7 ]
  • Downstream synthetic route of [ 5031-78-7 ]

[ 5031-78-7 ] Synthesis Path-Upstream   1~4

  • 1
  • [ 5031-78-7 ]
  • [ 4973-29-9 ]
Reference: [1] Journal of the American Chemical Society, 1946, vol. 68, p. 1105,1107
[2] Journal of the American Chemical Society, 1946, vol. 68, p. 1368[3] Org. Synth. Coll. Vol., 1963, vol. IV, p. 451
  • 2
  • [ 5031-78-7 ]
  • [ 6328-74-1 ]
YieldReaction ConditionsOperation in experiment
76% With trifluorormethanesulfonic acid In methanol EXAMPLE 8
4-Phenoxyphenylacetic acid
The procedure of McKillop et al. (J. Am. Chem. Soc. 95, 3340 (1973}) was followed.
To a solution of 40.5 g (91.1 mmol) of thallium trinitrate trihydrate (TTN) in 200 mL dry methyl alcohol was cautiously added 8 mL trifluoromethanesulfonic acid followed by 17.3 g (81.6 mmol) of 4-phenoxyacetophenone.
After several minutes of stirring at 25° C., a white precipitate formed Stirring under argon atmosphere was continued for 6 hours.
The reaction mixture was cautiously poured into 200 mL sat.
K2 CO3 solution and extracted with two 200 mL portions of 1:1 ethyl acetate/hexane.
The combined extracts were washed with three 100 mL portions of brine, dried over MgSO4, filtered, and concentrated to give 19.5 g of an oil.
Distillation under high vacuum gave 15 g (69 mmol, 76percent yield) of a colorless oil, bp. 125°-128° C. at 20μ Hg; 1 H-NMR (CDCl3) ppm δ 7.34 (t, 2 H, J=7 Hz), 7.25 (d, 2 H, J=8 Hz), 7.11 (t, 1 H, J=7 Hz), 7.03-6.95 (m, 4 H), 3.71 (s, 3 H), 3.61 (s, 2 H).
Reference: [1] Patent: US5026861, 1991, A,
  • 3
  • [ 5031-78-7 ]
  • [ 6328-74-1 ]
Reference: [1] Yakugaku Zasshi, 1952, vol. 72, p. 908[2] Chem.Abstr., 1953, p. 3274
  • 4
  • [ 5031-78-7 ]
  • [ 6312-87-4 ]
Reference: [1] Journal of the American Chemical Society, 1950, vol. 72, p. 4835
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