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[ CAS No. 5044-52-0 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 5044-52-0
Chemical Structure| 5044-52-0
Structure of 5044-52-0 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 5044-52-0 ]

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Product Details of [ 5044-52-0 ]

CAS No. :5044-52-0 MDL No. :MFCD00011807
Formula : C20H18BrP Boiling Point : -
Linear Structure Formula :- InChI Key :VRAYVWUMBAJVGH-UHFFFAOYSA-M
M.W : 369.23 Pubchem ID :2723893
Synonyms :

Calculated chemistry of [ 5044-52-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 22
Num. arom. heavy atoms : 18
Fraction Csp3 : 0.0
Num. rotatable bonds : 4
Num. H-bond acceptors : 0.0
Num. H-bond donors : 0.0
Molar Refractivity : 104.27
TPSA : 13.59 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.1 cm/s

Lipophilicity

Log Po/w (iLOGP) : -1.75
Log Po/w (XLOGP3) : 4.86
Log Po/w (WLOGP) : 1.13
Log Po/w (MLOGP) : 5.88
Log Po/w (SILICOS-IT) : 5.1
Consensus Log Po/w : 3.04

Druglikeness

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

Water Solubility

Log S (ESOL) : -5.53
Solubility : 0.00108 mg/ml ; 0.00000293 mol/l
Class : Moderately soluble
Log S (Ali) : -4.88
Solubility : 0.00487 mg/ml ; 0.0000132 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -7.98
Solubility : 0.00000383 mg/ml ; 0.0000000104 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 4.77

Safety of [ 5044-52-0 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313 UN#:N/A
Hazard Statements:H315-H319 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 5044-52-0 ]

* 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 [ 5044-52-0 ]

[ 5044-52-0 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 101-06-4 ]
  • [ 5044-52-0 ]
  • C36H37NOP(1+)*Br(1-) [ No CAS ]
YieldReaction ConditionsOperation in experiment
The procedure described in Synthesis, 301 (1989) was used to prepare amine 13. Aminoalcohol was treated with n-butyllithium to generate the lithium alkoxide which was then added to commercially available vinyltriphosphonium bromide to obtain 1 The two benzyl protecting groups were removed under standard hydrogeneolysis conditions in the presence of acid to afford the primary amine (13). This was coupled with commercially available BOC-protected N-methylglycine using carbonyldiimidazole to afford amide 14 which was treated with dry hydrogen chloride in ethereal solvent to remove the BOC protecting group. The guanidine group was inserted using the commercially available N-pyrazole reagent to afford Compound B-1.
  • 2
  • [ 5044-52-0 ]
  • [ 671802-00-9 ]
  • (2-{2-[3-(tert-butoxy)-3-oxopropoxy]ethoxy}ethyl)triphenylphosphonium bromide [ No CAS ]
YieldReaction ConditionsOperation in experiment
0.92 g With n-butyllithium; In tetrahydrofuran; at 20℃; for 24h; To a solution of triphenyl(vinyl)phosphonium bromide (1 .62 g, 4.38 mmol) and tert-butyl 3- (2-hydroxyethoxy)propanoate (1.24 g, 6 mmol) in dry THF (15 mL) was added 2.5 M butyllithium (0.18 mL, 0.44 mmol). The resulting reaction was stirred at room temperature. After 24 h the reaction mixture was quenched with MeOH (5 mL) and concentrated under reduced pressure. The resulting residue was purified by chromatography eluting with 0- 10% MeOH/0.7 M NH3in DCM to give (2-{2-[3-(tert-butoxy)-3- oxopropoxy]ethoxy}ethyl)triphenylphosphonium bromide (0.92 g) as a sticky opague oil, which was used in the next step without any further purification.
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