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[ CAS No. 15206-55-0 ] {[proInfo.proName]}

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Chemical Structure| 15206-55-0
Chemical Structure| 15206-55-0
Structure of 15206-55-0 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 15206-55-0 ]

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Product Details of [ 15206-55-0 ]

CAS No. :15206-55-0 MDL No. :MFCD00008443
Formula : C9H8O3 Boiling Point : -
Linear Structure Formula :C6H5C(O)CO2CH3 InChI Key :YLHXLHGIAMFFBU-UHFFFAOYSA-N
M.W : 164.16 Pubchem ID :84835
Synonyms :

Calculated chemistry of [ 15206-55-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.11
Num. rotatable bonds : 3
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 42.73
TPSA : 43.37 ?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) : -6.12 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.84
Log Po/w (XLOGP3) : 1.66
Log Po/w (WLOGP) : 1.04
Log Po/w (MLOGP) : 1.02
Log Po/w (SILICOS-IT) : 1.57
Consensus Log Po/w : 1.43

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.08
Solubility : 1.38 mg/ml ; 0.0084 mol/l
Class : Soluble
Log S (Ali) : -2.18
Solubility : 1.07 mg/ml ; 0.00654 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.41
Solubility : 0.634 mg/ml ; 0.00386 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.29

Safety of [ 15206-55-0 ]

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 [ 15206-55-0 ]

* 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 [ 15206-55-0 ]

[ 15206-55-0 ] Synthesis Path-Downstream   1~11

  • 1
  • [ 15206-55-0 ]
  • [ 56873-72-4 ]
  • [ 41394-05-2 ]
  • 2
  • [ 15206-55-0 ]
  • [ 28645-07-0 ]
  • [ 2328-26-9 ]
YieldReaction ConditionsOperation in experiment
With hydrogen;chloro(1,5-cyclooctadiene)rhodium(I) dimer; C40H58FeN2O3P2; In toluene; at 25℃; under 60006.0 Torr; for 23h;Product distribution / selectivity; The catalyst precursor and the ligand were stirred in the solvent under argon. A solution of the substrate was added, the argon is drawn off with vacuum and the vessel is connected to a hydrogen supply at the given pressure and temperature. Switching on the stirrer starts the hydrogenation. After the given time, the stirrer is switched off and the solution is placed under argon again. Conversion and enantiomeric excess (ee) are determined by gas chromatography.
  • 3
  • [ 15206-55-0 ]
  • [ 516-09-6 ]
  • [ 1146510-34-0 ]
  • 4
  • [ 15206-55-0 ]
  • [ 434-45-7 ]
  • [ 10531-50-7 ]
  • [ 21210-43-5 ]
  • [ 20698-91-3 ]
  • [ 340-06-7 ]
  • 5
  • [ 15206-55-0 ]
  • [ 3973-08-8 ]
  • 2-methoxy-2-oxo-1-phenylethyl thiazole-4-carboxylate [ No CAS ]
  • 6
  • [ 15206-55-0 ]
  • [ 4761-00-6 ]
  • [ 1608-26-0 ]
  • C25H39N3O3P(1+)*Br(1-) [ No CAS ]
  • 7
  • [ 15206-55-0 ]
  • [ 4761-00-6 ]
  • C19H22O3 [ No CAS ]
  • 8
  • [ 15206-55-0 ]
  • [ 4761-00-6 ]
  • C19H20O2 [ No CAS ]
  • 9
  • [ 15206-55-0 ]
  • [ 70298-89-4 ]
  • methyl 2-{4-[(2,2-dimethyl-1-oxopropyl)amino]pyridin-3-yl}-2-hydroxy-2-phenylacetate [ No CAS ]
YieldReaction ConditionsOperation in experiment
66% General procedure: To a stirred solution of 1a (0.36 g, 2.0mmol) in THF (5 mL) at ?78 C was added n-BuLi (1.6 M in hexane; 4.0 mmol) dropwise. After 15 min,temperature was raised to 0 C and stirring was continued for 2.5 h. Then, the mixture was cooled to ?78C and MeCOCO2Me (0.20 g, 2.0 mmol) was added dropwise. The resulting mixture was graduallywarmed to 0 C, treated with saturated aqueous NH4Cl (20 mL), and extracted with AcOEt (3 × 15 mL).The combined extracts were washed with brine (15 mL), dried (Na2SO4), and concentrated by evaporation.The residue was purified by column chromatography on SiO2 (AcOEt/hexane 1:3) to afford 2a (0.28 g,50percent);
  • 10
  • [ 15206-55-0 ]
  • [ 70298-89-4 ]
  • 3-hydroxy-3-phenyl-1,3-dihydro-2H-pyrrolo[3,2-c]pyridin-2-one [ No CAS ]
  • 11
  • [ 15206-55-0 ]
  • [ 41394-05-2 ]
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