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[ CAS No. 520-45-6 ] {[proInfo.proName]}

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Chemical Structure| 520-45-6
Chemical Structure| 520-45-6
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Product Citations

Product Citations

Wang, Shuai ;

Abstract: Chemical substances isolated from plants or microorganisms play a variety of roles in our society. They work as food sources, provide sustainable energy and cure diseases. ? In the first chapter, four natural products and their derivatives exhibiting antibacterial activities were introduced and their total synthesis were described. Biatriosporin D, indanostatin, dihydro eurotiumide B and naphthacemycin A9 are bioactive hydroquinone/quinone natural products. The acylation and intramolecular Friedel Crafts reaction were the keys steps to the construction of the quinone structure in biatriosporin D. The Hauser-Kraus annulation was successfully applied to the syntheses of hydroquinone structures in indanostatin, dihydro eurotiumide B and naphthacemycin A9. ? In the second chapter, two biobased pyrone compounds were utilized as the starting materials to synthesize a variety of chemical substances. Substituted isophthalates were synthesized from methyl coumalate and vinyl ethers. A variety of alkyl, aryl and heteroaryl isophthalates were prepared. Aldol reactions of dehydroacetic acid at the acetyl group with aldehydes have been achieved. A direct synthesis of pogopyrone A was accomplished in two steps.

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Product Details of [ 520-45-6 ]

CAS No. :520-45-6 MDL No. :MFCD00066709
Formula : C8H8O4 Boiling Point : -
Linear Structure Formula :- InChI Key :PGRHXDWITVMQBC-UHFFFAOYSA-N
M.W : 168.15 Pubchem ID :122903
Synonyms :
Biocide 470F;Methylacetopyronone;NSC 139150
Chemical Name :3-Acetyl-6-methyl-2H-pyran-2,4(3H)-dione

Calculated chemistry of [ 520-45-6 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.38
Num. rotatable bonds : 1
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 39.67
TPSA : 60.44 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -7.14 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.08
Log Po/w (XLOGP3) : 0.26
Log Po/w (WLOGP) : 0.22
Log Po/w (MLOGP) : -0.46
Log Po/w (SILICOS-IT) : 1.1
Consensus Log Po/w : 0.44

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -0.98
Solubility : 17.6 mg/ml ; 0.105 mol/l
Class : Very soluble
Log S (Ali) : -1.09
Solubility : 13.7 mg/ml ; 0.0812 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.02
Solubility : 15.9 mg/ml ; 0.0948 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.52

Safety of [ 520-45-6 ]

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