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[ CAS No. 606-23-5 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 606-23-5
Chemical Structure| 606-23-5
Structure of 606-23-5 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 606-23-5 ]

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Product Details of [ 606-23-5 ]

CAS No. :606-23-5 MDL No. :MFCD00003779
Formula : C9H6O2 Boiling Point : No data available
Linear Structure Formula :- InChI Key :UHKAJLSKXBADFT-UHFFFAOYSA-N
M.W : 146.14 Pubchem ID :11815
Synonyms :

Calculated chemistry of [ 606-23-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.11
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 39.91
TPSA : 34.14 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.76 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.3
Log Po/w (XLOGP3) : 0.61
Log Po/w (WLOGP) : 1.46
Log Po/w (MLOGP) : 0.69
Log Po/w (SILICOS-IT) : 2.45
Consensus Log Po/w : 1.3

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -1.53
Solubility : 4.27 mg/ml ; 0.0292 mol/l
Class : Very soluble
Log S (Ali) : -0.9
Solubility : 18.4 mg/ml ; 0.126 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.98
Solubility : 0.152 mg/ml ; 0.00104 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 1.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.27

Safety of [ 606-23-5 ]

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

Application In Synthesis of [ 606-23-5 ]

* 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.

  • Downstream synthetic route of [ 606-23-5 ]

[ 606-23-5 ] Synthesis Path-Downstream   1~5

  • 1
  • [ 606-23-5 ]
  • [ 6414-69-3 ]
  • 7,12-dioxo-7,12-dihydro-indeno[1,2-<i>a</i>]fluorene-5-carboxylic acid ethyl ester [ No CAS ]
  • 2
  • [ 606-23-5 ]
  • [ 34595-26-1 ]
  • 2′,3′,4′,4a′-tetrahydro-1′H,6′H-spiro[indene-2,5′-pyrido[1,2-a]quinoline]-1,3-dione [ No CAS ]
  • 3
  • [ 606-23-5 ]
  • [ 33985-71-6 ]
  • [ 135838-92-5 ]
YieldReaction ConditionsOperation in experiment
79% In ethanol; at 50℃; for 4h; By the adoption of the following formula 1a compound of the desired: the 1, 2, 3, 5, 6, 7-hexahydro-pyrido [3, 2, 1-ij] quinoline-9-formaldehyde (4.02g) and compound 1H-indene -1,3 (2H)-dione (2.92g) in ethanol solvent (150 ml) in 50 C stirring in the backflow 4 hours, the solid obtained from the same filter, the chemical purification by column chromatography, recrystallization, and a (its yield = 79%).
  • 4
  • [ 606-23-5 ]
  • [ 42906-19-4 ]
  • 2-[4-(Di-p-tolyl-amino)-benzylidene]-indan-1,3-dione [ No CAS ]
YieldReaction ConditionsOperation in experiment
74% In butan-1-ol; at 120℃; for 2h; General procedure: 1,3-Indandione (0.19 g, 1.3 mmol) and 4-[bis(4-methoxyphenyl)amino]benzaldehyde (a) (0.4 g 1.43 mmol) were dissolved in 22 mL of butan-1-ol and refluxed for 2 h. Then the mixture was cooled down to the room temperature. The solid precipitate was collected and recrystallized from butan-1-ol to give 0.53 g of red crystals (65percent yield).
  • 5
  • [ 606-23-5 ]
  • [ 126712-07-0 ]
  • 2-(6-bromo-2-methoxybenzylidene)-1H-indene-1,3(2H)-dione [ No CAS ]
YieldReaction ConditionsOperation in experiment
75% General procedure: In a round bottomed flask, indane-1,3-dione (1 mmol) was dissolvedin pyridine (5 mL) and stirred for 5-10 min. Then substituted benzaldehyde(1 mmol) was added and the reaction mixture was refluxed for1 h at 100 C. The reaction progress was monitored by TLC. Aftercompletion, the reaction mixture was brought to room temperature andthen poured onto ice cold water. The resulting precipitates were filteredand washed thoroughly with hexane. The precipitates were crystallizedfrom methanol.
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