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[ CAS No. 520-36-5 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 520-36-5
Chemical Structure| 520-36-5
Structure of 520-36-5 * Storage: {[proInfo.prStorage]}
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Product Details of [ 520-36-5 ]

CAS No. :520-36-5 MDL No. :MFCD00006831
Formula : C15H10O5 Boiling Point : -
Linear Structure Formula :- InChI Key :KZNIFHPLKGYRTM-UHFFFAOYSA-N
M.W : 270.23 Pubchem ID :5280443
Synonyms :
4',5,7-Trihydroxyflavone;Apigenol;457Trihydroxyflavone;Spigenin;Apigenine;Versulin;Flavone;Chamomile;NSC 83244;LY 080400;C.I. Natural Yellow 1

Calculated chemistry of [ 520-36-5 ]

Physicochemical Properties

Num. heavy atoms : 20
Num. arom. heavy atoms : 16
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 5.0
Num. H-bond donors : 3.0
Molar Refractivity : 73.99
TPSA : 90.9 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -5.8 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.89
Log Po/w (XLOGP3) : 3.02
Log Po/w (WLOGP) : 2.58
Log Po/w (MLOGP) : 0.52
Log Po/w (SILICOS-IT) : 2.52
Consensus Log Po/w : 2.11

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.94
Solubility : 0.0307 mg/ml ; 0.000114 mol/l
Class : Soluble
Log S (Ali) : -4.59
Solubility : 0.00688 mg/ml ; 0.0000255 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -4.4
Solubility : 0.0107 mg/ml ; 0.0000394 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.96

Safety of [ 520-36-5 ]

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 [ 520-36-5 ]

* 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 [ 520-36-5 ]
  • Downstream synthetic route of [ 520-36-5 ]

[ 520-36-5 ] Synthesis Path-Upstream   1~4

  • 1
  • [ 17306-46-6 ]
  • [ 520-36-5 ]
  • [ 578-74-5 ]
YieldReaction ConditionsOperation in experiment
3.4 g
Stage #1: With aluminium(III) chloride hexahydrate In methanol at 70℃; for 15 h; Sealed tube
Stage #2: With phosphoric acid In methanol for 0.5 h; Sonication
5.0 g of 6H2O-aluminum trichloride, 100 ml of methanol,98percent wild luteolin 10g,70 sealed hydrolysis 15h, Adding phosphoric acid 6ml,Mixing,Ultrasound 30min,Adding 0.1percent phosphoric acid in 1000ml of the solution with stirring slowly, placing the mixture for 30 minutes, placing overnight, filtering and washing the filter cake to obtain a mixture of wild erosin, apigenin-7-O-glucoside and apigenin; The column was eluted with chloroform-methanol (12: 1), then apigenin was first eluted, and the ratio of chloroform to methanol was adjusted to (6: 1) to give apigenin-7-O- Glucoside 3.4g, determined by HPLC content of 98.3percent, and finally out of a small amount of wild lacquer glycosides
Reference: [1] Patent: CN105481916, 2016, A, . Location in patent: Paragraph 0018
  • 2
  • [ 26544-34-3 ]
  • [ 2280-44-6 ]
  • [ 520-36-5 ]
  • [ 139759-42-5 ]
  • [ 578-74-5 ]
Reference: [1] Liebigs Annalen der Chemie, 1992, # 6, p. 575 - 580
  • 3
  • [ 520-36-5 ]
  • [ 572-09-8 ]
  • [ 578-74-5 ]
Reference: [1] Yakugaku Zasshi, 1940, vol. 60, p. 502,505; engl. Ref. S. 190[2] Chem.Abstr., 1941, p. 4022
  • 4
  • [ 551-15-5 ]
  • [ 2196-14-7 ]
  • [ 520-36-5 ]
  • [ 578-86-9 ]
  • [ 22052-75-1 ]
Reference: [1] RSC Advances, 2018, vol. 8, # 21, p. 11813 - 11827
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