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[ CAS No. 59159-39-6 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 59159-39-6
Chemical Structure| 59159-39-6
Structure of 59159-39-6 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 59159-39-6 ]

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Product Details of [ 59159-39-6 ]

CAS No. :59159-39-6 MDL No. :MFCD00075527
Formula : C24H26BrO2P Boiling Point : -
Linear Structure Formula :- InChI Key :ZGLFRTJDWWKIAK-UHFFFAOYSA-M
M.W : 457.34 Pubchem ID :2733853
Synonyms :

Calculated chemistry of [ 59159-39-6 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 28
Num. arom. heavy atoms : 18
Fraction Csp3 : 0.21
Num. rotatable bonds : 7
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 125.3
TPSA : 39.89 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -4.47 cm/s

Lipophilicity

Log Po/w (iLOGP) : -0.71
Log Po/w (XLOGP3) : 6.5
Log Po/w (WLOGP) : 1.33
Log Po/w (MLOGP) : 5.54
Log Po/w (SILICOS-IT) : 5.38
Consensus Log Po/w : 3.61

Druglikeness

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

Water Solubility

Log S (ESOL) : -6.78
Solubility : 0.0000752 mg/ml ; 0.000000164 mol/l
Class : Poorly soluble
Log S (Ali) : -7.13
Solubility : 0.0000336 mg/ml ; 0.0000000735 mol/l
Class : Poorly soluble
Log S (SILICOS-IT) : -8.79
Solubility : 0.000000743 mg/ml ; 0.0000000016 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 4.89

Safety of [ 59159-39-6 ]

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 [ 59159-39-6 ]

* 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.

  • Upstream synthesis route of [ 59159-39-6 ]

[ 59159-39-6 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 5292-43-3 ]
  • [ 603-35-0 ]
  • [ 59159-39-6 ]
YieldReaction ConditionsOperation in experiment
99% at 20℃; for 12 h; EXAMPLE 3; In yet another embodiment, the functionalized lactone comprises a carboxy protecting group, as shown in FIG. 10. Ylide synthesis is shown below using the reagents and conditions: (a) PPh3, C6H6, 12 h, rt; (b) 20percent NaOH(aq), 5 h, rt.
96% at 60 - 62℃; for 4.41 h; Industry scale 30 liters of toluene was taken into a reactor and 3.2 kg of triphenyl phosphine was added to it under a nitrogen atmosphere. Another 2 liters of toluene was added to the reactor and stirred for about 25 minutes. The reaction mass was then heated to about 60° C. and 2.9 kg of tertiary-butyl bromo acetate was added to the reaction mass at 60° C. Temperature of the reaction mass was then raised to 62° C. and maintained for 4 hours. Reaction completion was checked using thin layer chromatography. After the reaction was completed, the reaction mass was cooled to about 35° C. and filtered. The filtered cake was washed with 9.5 liters of toluene. The wet solid was dried at 60° C. for 4 hours to yield 5.36 kg (96percent yield) of the title compound. Purity by HPLC: 99.1 area-percent.
Reference： [1] Patent: US2007/265243, 2007, A1, . Location in patent: Page/Page column 4
[2] Bioorganic and Medicinal Chemistry, 2001, vol. 9, # 1, p. 199 - 209
[3] Phosphorus, Sulfur and Silicon and the Related Elements, 2008, vol. 183, # 5, p. 1188 - 1208
[4] Patent: US2007/43088, 2007, A1, . Location in patent: Page/Page column 5
[5] Organic Process Research and Development, 2009, vol. 13, # 4, p. 710 - 715
[6] Heterocycles, 2007, vol. 73, # C, p. 751 - 768
[7] Bioscience, Biotechnology and Biochemistry, 2010, vol. 74, # 4, p. 741 - 745
[8] Journal of Organic Chemistry, 2008, vol. 73, # 23, p. 9465 - 9468
[9] Journal of the American Chemical Society, 1979, vol. 101, p. 6023 - 6027
[10] Journal of Organic Chemistry, 1988, vol. 53, # 23, p. 5558 - 5562
[11] Chemische Berichte, 1986, vol. 119, # 4, p. 1196 - 1207
[12] Advanced Synthesis and Catalysis, 2018, vol. 360, # 7, p. 1510 - 1516
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