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[ CAS No. 2199-90-8 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 2199-90-8
Chemical Structure| 2199-90-8
Structure of 2199-90-8 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 2199-90-8 ]

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Product Details of [ 2199-90-8 ]

CAS No. :2199-90-8 MDL No. :MFCD00124584
Formula : C12H9BrO4 Boiling Point : -
Linear Structure Formula :- InChI Key :RXGDNKCWEKUYQA-UHFFFAOYSA-N
M.W : 297.10 Pubchem ID :691747
Synonyms :
Chemical Name :Ethyl 6-bromo-2-oxo-2H-chromene-3-carboxylate

Calculated chemistry of [ 2199-90-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 17
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.17
Num. rotatable bonds : 3
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 66.27
TPSA : 56.51 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.96 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.4
Log Po/w (XLOGP3) : 3.03
Log Po/w (WLOGP) : 2.73
Log Po/w (MLOGP) : 2.47
Log Po/w (SILICOS-IT) : 3.33
Consensus Log Po/w : 2.79

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.83
Solubility : 0.0441 mg/ml ; 0.000149 mol/l
Class : Soluble
Log S (Ali) : -3.88
Solubility : 0.039 mg/ml ; 0.000131 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.93
Solubility : 0.00345 mg/ml ; 0.0000116 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.79

Safety of [ 2199-90-8 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P264-P270-P301+P312-P330 UN#:N/A
Hazard Statements:H302 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 2199-90-8 ]

* 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.

  • Downstream synthetic route of [ 2199-90-8 ]

[ 2199-90-8 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 2199-90-8 ]
  • [ 51175-79-2 ]
  • ethyl 6-bromo-4-[1-(methoxycarbonyl)cyclobutyl]-2-oxochroman-3-carboxylate [ No CAS ]
YieldReaction ConditionsOperation in experiment
68% With mercury dichloride; zinc; In N,N,N,N,N,N-hexamethylphosphoric triamide; benzene; for 4h;Reflux; A mixture of 3 g of fine zinc chips, a catalytic amount of mercurybichloride, 20 ml of anhydrous benzene, 1 ml of HMPT, 12 mmol (2.32 g) of compound I, and 10 mmol (2.97 g) ofcompound II was boiled for 4 h, cooled, poured from zinc excess, hydrolyzed with 5% acetic acid; the organic layer wasseparated; reaction products were twice extracted with ethyl acetate from the water layer. After the extract was dried withanhydrous sodium sulfate the solvents were removed, and compound III was recrystallized from ethanol.
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