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[ CAS No. 97986-34-0 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 97986-34-0
Chemical Structure| 97986-34-0
Structure of 97986-34-0 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 97986-34-0 ]

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Product Details of [ 97986-34-0 ]

CAS No. :97986-34-0 MDL No. :MFCD16620977
Formula : C12H16O4S Boiling Point : -
Linear Structure Formula :CH3C6H4SO3C5H9O InChI Key :ZEERHWXRRLRIQO-UHFFFAOYSA-N
M.W : 256.32 Pubchem ID :13961807
Synonyms :

Calculated chemistry of [ 97986-34-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 17
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.5
Num. rotatable bonds : 3
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 63.79
TPSA : 60.98 ?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) : -6.46 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.69
Log Po/w (XLOGP3) : 1.98
Log Po/w (WLOGP) : 2.96
Log Po/w (MLOGP) : 1.73
Log Po/w (SILICOS-IT) : 1.8
Consensus Log Po/w : 2.23

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.74
Solubility : 0.467 mg/ml ; 0.00182 mol/l
Class : Soluble
Log S (Ali) : -2.89
Solubility : 0.333 mg/ml ; 0.0013 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.35
Solubility : 0.114 mg/ml ; 0.000445 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.76

Safety of [ 97986-34-0 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 97986-34-0 ]

* 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 [ 97986-34-0 ]

[ 97986-34-0 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 97986-34-0 ]
  • [ 35344-95-7 ]
  • 1-(tetrahydro-2H-pyran-4-yl)-1H-pyrazole-4-carbaldehyde [ No CAS ]
YieldReaction ConditionsOperation in experiment
With caesium carbonate; In N,N-dimethyl-formamide; at 20 - 90℃; for 16h; [1257] 1-(tetrahydro-2H-pyran-4-yl)-<strong>[35344-95-7]1H-<strong>[35344-95-7]pyrazole-4-carbaldehyde</strong></strong> : To a solution of tetrahydro-2H-pyran-4-yl 4-methylbenzenesulfonate (0.6 g, 2.34 mmol, 1 eq) and <strong>[35344-95-7]1H-<strong>[35344-95-7]pyrazole-4-carbaldehyde</strong></strong> (0.225 g, 2.34 mmol, 1 eq) in DMF (10 mL) was added Cs2CO3 (0.83 g, 2.57 mmol, 1.1 eq) at room temperature. The reaction mixture was stirred at 90C. for 16 h. TLC (70% EtOAc in hexane) showed the reaction was completed. The reaction was cooled to room temperature and was diluted with EtOAc (50 mL) and water (25 mL). Organic layer was separated, washed with water (325 mL), brine solution (10 mL), dried over anhydrous Na2SO4, filtered and concentrated under reduced pressure to get the crude product. [1258] Obtained crude product was purified by flash column chromatography using 0-50% EtOAc in hexane as an eluent to give 1-(tetrahydro-2H-pyran-4-yl)-<strong>[35344-95-7]1H-<strong>[35344-95-7]pyrazole-4-carbaldehyde</strong></strong>. LC-MS (m/z)=181 [M+H]+. 1H NMR (400 MHz, CDCl3) delta ppm 2.03-2.15 (m, 4H), 3.54 (t, J=11.6 Hz, 2H), 4.10-4.13 (m, 2H), 4.35-4.41 (m, 1H), 7.98 (s, 2H), 9.86 (s, 1H).
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