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[ CAS No. 50257-40-4 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 50257-40-4
Chemical Structure| 50257-40-4
Structure of 50257-40-4 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 50257-40-4 ]

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Product Details of [ 50257-40-4 ]

CAS No. :50257-40-4 MDL No. :MFCD00005283
Formula : C18H26N2O2S Boiling Point : -
Linear Structure Formula :- InChI Key :AGGRGODMKWLSDE-UHFFFAOYSA-N
M.W : 334.48 Pubchem ID :521274
Synonyms :

Calculated chemistry of [ 50257-40-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 23
Num. arom. heavy atoms : 11
Fraction Csp3 : 0.5
Num. rotatable bonds : 5
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 95.04
TPSA : 60.34 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.06 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.74
Log Po/w (XLOGP3) : 4.62
Log Po/w (WLOGP) : 5.57
Log Po/w (MLOGP) : 3.32
Log Po/w (SILICOS-IT) : 3.49
Consensus Log Po/w : 4.15

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.85
Solubility : 0.00474 mg/ml ; 0.0000142 mol/l
Class : Moderately soluble
Log S (Ali) : -5.61
Solubility : 0.000816 mg/ml ; 0.00000244 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -5.29
Solubility : 0.00171 mg/ml ; 0.00000511 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.35

Safety of [ 50257-40-4 ]

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 [ 50257-40-4 ]

* 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 [ 50257-40-4 ]

[ 50257-40-4 ] Synthesis Path-Downstream   1~6

  • 1
  • [ 6553-96-4 ]
  • [ 18156-74-6 ]
  • [ 50257-40-4 ]
  • 3
  • [ 1123216-46-5 ]
  • [ 50257-40-4 ]
  • [ 913066-81-6 ]
  • [ 1123216-47-6 ]
  • 4
  • [ 1301725-94-9 ]
  • [ 50257-40-4 ]
  • [ 1301725-95-0 ]
  • 5
  • (2S,3S)-oct-5-yne-1,2,3-triol [ No CAS ]
  • [ 50257-40-4 ]
  • (S)-1-((S)-oxiran-2-yl)hex-3-yn-1-yl 2,4,6-triisopropylbenzene-sulfonate [ No CAS ]
  • C23H34O4S [ No CAS ]
YieldReaction ConditionsOperation in experiment
41%; 14% With sodium hydride; In tetrahydrofuran; mineral oil; at 0 - 20℃; for 3.0h; To a stirred suspension of NaH (60percent in oil dispersion) (2.9 g, 72 mmol) in dry THF (240 mL) at 0C was added in portions 7 (3.8 g, 24 mmol), followed by 2,4,6-triisopropyl-benzenesulfonylimidazole (20 g, 60 mmol), and the whole mixture was then stirred for 3 h. Cold H2O (100 mL) was added, and the resulting mixture was extracted with EtOAc (3 × 40 mL). The combined extracts were washed with brine (50 mL) and then dried (anhydrous Na2SO4). Evaporation of the solvent gave the crude product, which contains 12 and its regioisomer 13 with a ratio of 3:1. The mixture was purified by flash chromatography on silica gel (hexane/EtOAc, 50:1) to afford 12 and 13. For 12 (4.1g, 41percent yield; colorless oil): [alpha]D20 +2.0 (c = 1.00, CH2Cl2); 94.6percent ee; 1H NMR (300 MHz, CDCl3): delta 1.04 (t, J = 7.5 Hz, 3 H), 1.22-1.29 (m, 18 H), 2.01-2.08 (m, 2 H), 2.60-2.70 (m, 2 H), 2.81 (dd, J = 2.55, 4.81 Hz, 1 H), 2.90-2.93 (m, 2 H), 3.20-3.28 (m, 1 H), 4.12-4.16 (m, 2 H), 4.50-4.54 (m, 1 H), 7.18 (s, 2 H); 13C NMR (75 MHz, CDCl3): delta 12.3, 14.0, 23.0, 23.6, 24.7, 24.8, 29.8, 34.3, 45.5, 52.4, 72.8, 79.4, 85.2, 123.8, 130.7, 150.6, 153.7; HRMS (ESI): m/z [M+Na]+ calcd for C23H34O4SNa: 429.2070; found: 429.2073. For 13 (1.3g, 14percent yield; colorless oil): 1H NMR (400 MHz, CDCl3): delta 1.08 (t, J =7.5 Hz, 3H), 1.25-1.28 (m, 18H), 2.07-2.26 (m, 3H), 2.52-2.61 (m, 1H), 2.85-2.99 (m, 1H), 3.18-3.28 (m, 2H), 4.03-4.22 (m, 3H), 4.39 (dd, J = 3.81, 11.42 Hz, 1H), 7.20 (s, 2H); 13C NMR (100 MHz, CDCl3): delta 12.4, 14.0, 19.1, 23.7, 24.8, 24.8, 29.8, 34.4, 53.5, 54.7, 67.1, 73.1, 84.9, 124.0, 129.1, 151.0, 154.1; HRMS (ESI): m/z [M+Na]+ calcd for C23H34O4SNa: 429.2070; found: 429.2073. The enantiomeric excess of 12 was determined by chiral HPLC analysis (column, Chiralpak AD-H, 4.6 mm × 250mm, n-hexane / i-PrOH = 97:3; flow rate: 0.5 mL/min, lambda = 230nm). The retention times corresponding to 12 and its enantiomer are 12.8 min and 10.2 min, respectively.
  • 6
  • (2R,3R)-oct-5-yne-1,2,3-triol [ No CAS ]
  • [ 50257-40-4 ]
  • (R)-1-((R)-oxiran-2-yl)hex-3-yn-1-yl 2,4,6-triisopropylbenzene-sulfonate [ No CAS ]
YieldReaction ConditionsOperation in experiment
42% With sodium hydride; In tetrahydrofuran; mineral oil; at 0℃; for 3.0h; To a stirred suspension of NaH (60percent in oil dispersion) (2.9 g, 72 mmol) in dry THF (200 mL) at 0C was added in portions 16 (2.5 g, 15.8 mmol), followed by 2,4,6-triisopropyl-benzenesulfonylimidazole (13 g, 39.6 mmol), and the whole mixture was then stirred for 3 h. Cold H2O (80 mL) was added, and the resulting mixture was extracted with EtOAc (3 × 50 mL). The combined extracts were washed with brine (50 mL) and then dried (anhydrous Na2SO4). Evaporation of the solvent gave the crude product, which was purified by flash chromatography on silica gel (hexane/EtOAc, 50:1) to afford 17 (2.5 g, 42percent yield) as colorless oil. [alpha]D20 -2.0 (c = 1.00, CH2Cl2); 96percent ee; 1H NMR (300 MHz, CDCl3): delta 1.04 (t, J = 7.5 Hz, 3 H), 1.22-1.28 (m, 18 H), 2.02-2.07 (m, 2 H), 2.62-2.68 (m, 2 H), 2.81 (dd, J = 2.5, 4.8 Hz, 1 H), 2.90-2.93 (m, 2 H), 3.22-3.25 (m, 1 H), 4.12-4.16 (m, 2 H), 4.50-4.55 (m, 1 H), 7.18 (s, 2 H); 13C NMR (75 MHz, CDCl3): delta 12.4, 13.9, 22.9, 23.6, 24.7, 24.8, 29.8, 34.3, 45.5, 52.5, 72.9, 79.4, 85.2, 123.8, 130.7, 150.6, 153.7; HRMS (ESI): m/z [M+Na]+ calcd for C23H34O4SNa: 429.2070; found: 429.2073.
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