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[ CAS No. 119-52-8 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 119-52-8
Chemical Structure| 119-52-8
Chemical Structure| 119-52-8
Structure of 119-52-8 * Storage: {[proInfo.prStorage]}
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Product Details of [ 119-52-8 ]

CAS No. :119-52-8 MDL No. :MFCD00008411
Formula : C16H16O4 Boiling Point : -
Linear Structure Formula :- InChI Key :LRRQSCPPOIUNGX-UHFFFAOYSA-N
M.W : 272.30 Pubchem ID :95415
Synonyms :

Calculated chemistry of [ 119-52-8 ]

Physicochemical Properties

Num. heavy atoms : 20
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.19
Num. rotatable bonds : 5
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 75.27
TPSA : 55.76 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -6.49 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.39
Log Po/w (XLOGP3) : 2.07
Log Po/w (WLOGP) : 2.3
Log Po/w (MLOGP) : 1.64
Log Po/w (SILICOS-IT) : 3.03
Consensus Log Po/w : 2.29

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.95
Solubility : 0.308 mg/ml ; 0.00113 mol/l
Class : Soluble
Log S (Ali) : -2.87
Solubility : 0.367 mg/ml ; 0.00135 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.59
Solubility : 0.00697 mg/ml ; 0.0000256 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.32

Safety of [ 119-52-8 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302+H312+H332-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 119-52-8 ]

* 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 [ 119-52-8 ]
  • Downstream synthetic route of [ 119-52-8 ]

[ 119-52-8 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 119-52-8 ]
  • [ 33288-79-8 ]
YieldReaction ConditionsOperation in experiment
80% With calcium hydride; diphenyldisulfane In 1-methyl-pyrrolidin-2-one for 1.5 h; Reflux 1 mmol of 2-hydroxy-1,2-bis (4-methoxyphenyl) ethanone, dissolved in 0.8 mlIn N-methylpyrrolidone,At room temperature, 1.2 mmol of diphenyl disulfide,3.2 mmol of calcium hydride and 1.2 mL of N-methylpyrrolidone,After 1.5h reflux,Ether extraction, washed with dilute sodium hydroxide solution several times, the combined aqueous phase was acidified, extracted with ethyl acetate, dried, dried, and further purified by column chromatography,1,2-bis (4-hydroxyphenyl) ethane-1,2-dione in 80percent yield;
Reference: [1] Journal of Materials Chemistry C, 2017, vol. 5, # 13, p. 3408 - 3414
[2] Patent: CN107235833, 2017, A, . Location in patent: Paragraph 0036; 0041; 0042
[3] Tetrahedron, 2007, vol. 63, # 13, p. 2851 - 2858
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