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[ CAS No. 129940-50-7 ] (S)-2-((Trityloxy)methyl)oxirane

Cat. No.: A122374
Chemical Structure| 129940-50-7
Chemical Structure| 129940-50-7
Structure of 129940-50-7 * Storage: Inert atmosphere,Room Temperature
Purity Size Price USA Stock *0-1 Day Global Stock *5-7 Days Quantity
98% 1g $5.00 Inquiry Inquiry
98% 5g $6.00 Inquiry Inquiry
98% 10g $10.00 Inquiry Inquiry
98% 25g $21.00 Inquiry Inquiry
98% 100g $79.00 Inquiry Inquiry
98% 500g $322.00 Inquiry Inquiry
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* Storage: Inert atmosphere,Room Temperature

* Shipping: Normal

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Product Details of [ 129940-50-7 ]

CAS No. :129940-50-7 MDL No. :MFCD00273373
Formula : C22H20O2 Boiling Point : -
Linear Structure Formula :- InChI Key :XFSXUCMYFWZRAF-NRFANRHFSA-N
M.W : 316.39 Pubchem ID :7168113
Synonyms :

Calculated chemistry of [ 129940-50-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 24
Num. arom. heavy atoms : 18
Fraction Csp3 : 0.18
Num. rotatable bonds : 6
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 94.74
TPSA : 21.76 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -5.08 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.41
Log Po/w (XLOGP3) : 4.44
Log Po/w (WLOGP) : 4.29
Log Po/w (MLOGP) : 3.68
Log Po/w (SILICOS-IT) : 5.37
Consensus Log Po/w : 4.24

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.76
Solubility : 0.00553 mg/ml ; 0.0000175 mol/l
Class : Moderately soluble
Log S (Ali) : -4.62
Solubility : 0.00767 mg/ml ; 0.0000242 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -7.67
Solubility : 0.00000683 mg/ml ; 0.0000000216 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.39

Safety of [ 129940-50-7 ]

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 [ 129940-50-7 ]

* 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 [ 129940-50-7 ]

[ 129940-50-7 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 13589-72-5 ]
  • [ 129940-50-7 ]
  • [ 913722-86-8 ]
YieldReaction ConditionsOperation in experiment
85% With sodium hydroxide; potassium tert-butylate; In diethylene glycol dimethyl ether; water; toluene; Example 1-(9) 5-Chloro-2-[[(2S)-2-hydroxy-3-(trityloxy)propyl]oxy]benzonitrile To a diglyme (1.1 L) solution of <strong>[13589-72-5]5-chloro-2-hydroxybenzonitrile</strong> (the compound of Reference Example 1; 270 g, 1.8 mol) and (2S)-2-[(trityloxy)methyl]oxirane (465 g, 1.47 mol) was added potassium tert-butoxide (33 g, 0.29 mol) at room temperature, followed by stirring the reaction mixture at 105 C. for 23 hours. The reaction mixture was cooled with ice, to which toluene (2 L) and a 1N sodium hydroxide aqueous solution (1.35 L) were then added to separate an organic layer. The organic layer was washed 3 times each sequentially with the 1N sodium hydroxide aqueous solution (1.35 L) and warm water (3 L), followed by vacuum concentration. Toluene (3 L) was added to the concentrate, to dissolved it, followed by cooling and filtering the precipitated crystal to obtain 590 g of the title compound (yield: 85%). 1H-NMR (CDCl3)delta: 2.50 (1H, d, J=6.1 Hz), 3.35~3.45 (2H, m), 4.05~4.20 (3H, m), 6.91 (1H, d, J=9.0 Hz), 7.22~7.33 (8H, m), 7.38~7.53 (9H, m).
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