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[ CAS No. 2772-45-4 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 2772-45-4
Chemical Structure| 2772-45-4
Structure of 2772-45-4 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 2772-45-4 ]

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Product Citations

Product Details of [ 2772-45-4 ]

CAS No. :2772-45-4 MDL No. :MFCD00191242
Formula : C24H26O Boiling Point : No data available
Linear Structure Formula :C6H3(C(CH3)2C6H5)2OH InChI Key :FMUYQRFTLHAARI-UHFFFAOYSA-N
M.W : 330.46 Pubchem ID :76013
Synonyms :

Calculated chemistry of [ 2772-45-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 25
Num. arom. heavy atoms : 18
Fraction Csp3 : 0.25
Num. rotatable bonds : 4
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 106.36
TPSA : 20.23 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -3.03 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.69
Log Po/w (XLOGP3) : 7.44
Log Po/w (WLOGP) : 6.04
Log Po/w (MLOGP) : 5.69
Log Po/w (SILICOS-IT) : 6.25
Consensus Log Po/w : 5.82

Druglikeness

Lipinski : 1.0
Ghose : None
Veber : 0.0
Egan : 1.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -6.84
Solubility : 0.0000472 mg/ml ; 0.000000143 mol/l
Class : Poorly soluble
Log S (Ali) : -7.7
Solubility : 0.00000665 mg/ml ; 0.0000000201 mol/l
Class : Poorly soluble
Log S (SILICOS-IT) : -8.47
Solubility : 0.00000111 mg/ml ; 0.0000000034 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.51

Safety of [ 2772-45-4 ]

Signal Word:Warning Class:
Precautionary Statements:P305+P351+P338 UN#:
Hazard Statements:H319-H413 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 2772-45-4 ]

* 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 [ 2772-45-4 ]

[ 2772-45-4 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 50-00-0 ]
  • [ 2772-45-4 ]
  • [ 22795-99-9 ]
  • [ 100-52-7 ]
  • (S)-2-{N-(methyl-1-naphthyl)-N-[(1-ethylpyrrolidin-2-yl)methyl]aminomethyl}-4,6-dicumylphenol [ No CAS ]
YieldReaction ConditionsOperation in experiment
60.9% In a 100 mL eggplant bottle, 1.22 g of benzaldehyde, 30 mL of anhydrous ethanol,(S) -1-ethyl-2-aminomethyltetrahydropyrroline, and the mixture was heated under reflux for 24 hours.Adding 0.76 g of sodium borohydride, stirring for 3 hours, cooling to room temperature, pouring into water, dichloromethane extraction organic phase, anhydrous magnesium sulfate drying, extraction solvent to light yellow viscous liquid. Add 30 mL of absolute ethanol,0.6 g of paraformaldehyde, 3.30 g of 2,4-dicumylphenol, and heated under reflux for 12 hours.The crude product was chromatographed on silica gel to give a pale brown liquid L3 (3.41 g, 60.9percent).
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Technical Information

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