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[ CAS No. 84-11-7 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 84-11-7
Chemical Structure| 84-11-7
Structure of 84-11-7 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 84-11-7 ]

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Product Citations

Product Details of [ 84-11-7 ]

CAS No. :84-11-7 MDL No. :MFCD00001163
Formula : C14H8O2 Boiling Point : -
Linear Structure Formula :COCO(C6H4)2 InChI Key :YYVYAPXYZVYDHN-UHFFFAOYSA-N
M.W : 208.21 Pubchem ID :6763
Synonyms :
Chemical Name :Phenanthrene-9,10-dione

Calculated chemistry of [ 84-11-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 16
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 60.54
TPSA : 34.14 ?2

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 : No
Log Kp (skin permeation) : -5.78 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.63
Log Po/w (XLOGP3) : 2.52
Log Po/w (WLOGP) : 2.73
Log Po/w (MLOGP) : 1.86
Log Po/w (SILICOS-IT) : 3.56
Consensus Log Po/w : 2.46

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.27
Solubility : 0.111 mg/ml ; 0.000533 mol/l
Class : Soluble
Log S (Ali) : -2.88
Solubility : 0.272 mg/ml ; 0.00131 mol/l
Class : Soluble
Log S (SILICOS-IT) : -5.25
Solubility : 0.00117 mg/ml ; 0.00000564 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 2.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.33

Safety of [ 84-11-7 ]

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 [ 84-11-7 ]

* 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.

  • Downstream synthetic route of [ 84-11-7 ]

[ 84-11-7 ] Synthesis Path-Downstream   1~10

  • 1
  • [ 6972-82-3 ]
  • [ 84-11-7 ]
  • [ 78270-80-1 ]
  • 2
  • [ 613-73-0 ]
  • [ 84-11-7 ]
  • 14-cyano-benzo[<i>b</i>]triphenylene-9-carboxylic acid amide [ No CAS ]
  • 3
  • [ 7474-78-4 ]
  • [ 84-11-7 ]
  • dibenzo[<i>a,c</i>]phenazine-11-sulfonic acid [ No CAS ]
  • 4
  • [ 68176-57-8 ]
  • [ 84-11-7 ]
  • 11-<i>tert</i>-butyl-dibenzo[<i>a,c</i>]phenazine [ No CAS ]
  • 5
  • [ 1139-52-2 ]
  • [ 84-11-7 ]
  • 9,10-bis-(3,5-di-<i>tert</i>-butyl-4-hydroxy-phenyl)-9,10-dihydro-phenanthrene-9,10-diol [ No CAS ]
  • 6
  • [ 608-32-2 ]
  • [ 84-11-7 ]
  • [ 860478-79-1 ]
YieldReaction ConditionsOperation in experiment
In methanol; acetic acid; at 70℃; for 2.0h; 10.1 g (82 mmol) of <strong>[608-32-2]1,2,3-triaminobenzene</strong> and 4.6 g (70 mmol) of 9,10-phenanthrenequinone were placed in a four-necked flask, to which 350 g of a solvent of acetic acid and methanol at 1:1 was added for dissolution, followed by reaction at a reaction temperature of 70°C for 2 hours. After the reaction, the solvent was removed and the resulting product was washed with methanol to obtain the intended product. Yield: 17.1 g Ocher solid m/z: 295 (calculated: 295.11) 13C-NMR: 146.932, 144.145, 143.084, 139.740, 133.473, 133.007, 132.656, 132.213, 131.602, 131.488, 130.847, 130.473, 128.465, 126.869, 126.831, 126.663, 123.900, 116.243, 108.647 ppm
  • 7
  • [ 769-92-6 ]
  • [ 89891-69-0 ]
  • [ 84-11-7 ]
  • 3-bromo-4-(1-(4-(tert-butyl)phenyl)-1H-phenanthro[9,10-d]-imidazol-2-yl)benzonitrile [ No CAS ]
  • 8
  • [ 769-92-6 ]
  • [ 89891-69-0 ]
  • [ 84-11-7 ]
  • 3-(tert-butyl)phenanthro[9′,10′:4,5]imidazo[1,2-f]phenanthridine-6-carbonitrile [ No CAS ]
  • 9
  • [ 126712-07-0 ]
  • [ 106-49-0 ]
  • [ 84-11-7 ]
  • 2-(2-bromo-6-methoxyphenyl)-1-(4-(tert-butyl)phenyl)-1H-phenanthro[9,10-d]imidazole [ No CAS ]
  • 10
  • [ 84-11-7 ]
  • [ 80058-84-0 ]
  • N-(4-bromo-2,6-diisopropylphenyl)-9,10-iminophenanthrenequinone [ No CAS ]
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