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[ CAS No. 2605-68-7 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 2605-68-7
Chemical Structure| 2605-68-7
Structure of 2605-68-7 * Storage: {[proInfo.prStorage]}
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Product Details of [ 2605-68-7 ]

CAS No. :2605-68-7 MDL No. :MFCD08062441
Formula : C22H21O2P Boiling Point : -
Linear Structure Formula :- InChI Key :WCXPAYJKBTVUBC-UHFFFAOYSA-N
M.W : 348.38 Pubchem ID :10569721
Synonyms :

Calculated chemistry of [ 2605-68-7 ]

Physicochemical Properties

Num. heavy atoms : 25
Num. arom. heavy atoms : 18
Fraction Csp3 : 0.09
Num. rotatable bonds : 5
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 107.97
TPSA : 36.11 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.61 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 3.96
Log Po/w (WLOGP) : 3.35
Log Po/w (MLOGP) : 4.73
Log Po/w (SILICOS-IT) : 5.42
Consensus Log Po/w : 3.49

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.7
Solubility : 0.00699 mg/ml ; 0.0000201 mol/l
Class : Moderately soluble
Log S (Ali) : -4.42
Solubility : 0.0133 mg/ml ; 0.0000381 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -8.02
Solubility : 0.00000337 mg/ml ; 0.0000000097 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.97

Safety of [ 2605-68-7 ]

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 [ 2605-68-7 ]

* 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.

  • Upstream synthesis route of [ 2605-68-7 ]
  • Downstream synthetic route of [ 2605-68-7 ]

[ 2605-68-7 ] Synthesis Path-Upstream   1~9

  • 1
  • [ 480-96-6 ]
  • [ 2605-68-7 ]
  • [ 1865-11-8 ]
Reference: [1] Tetrahedron, 1986, vol. 42, # 13, p. 3631 - 3636
  • 2
  • [ 5445-17-0 ]
  • [ 603-35-0 ]
  • [ 2605-68-7 ]
YieldReaction ConditionsOperation in experiment
91% With potassium iodide In water; toluene at 70℃; for 20 h; After dissolving 5 g (19.06 mmol) of triphenylphosphine in 15 ml of toluene, an aqueous solution of 0.32 g (1.90 mmol) of potassium iodide in 15 ml of distilled water and 3.2 ml (28.6 mmol) of methyl 2-bromopropionate were added thereto. And the mixture was stirred at 70 ° C for 20 hours. After completion of the reaction, the reaction mixture was cooled to room temperature, basified (pH 9) with 10 N aqueous sodium hydroxide solution, and extracted with dichloromethane. The obtained organic layer was dried over anhydrous sodium sulfate, filtered under reduced pressure, and distilled under reduced pressure. The obtained solid was washed with hexane and then filtered under reduced pressure and dried under reduced pressure to give 6.0 g (yield: 91percent) of the title compound.
Reference: [1] Patent: KR2015/77974, 2015, A, . Location in patent: Paragraph 0033-0034; 0053-0055
[2] Organic and Biomolecular Chemistry, 2017, vol. 15, # 34, p. 7102 - 7105
[3] Helvetica Chimica Acta, 1979, vol. 62, p. 1025 - 1039
[4] Tetrahedron Letters, 1984, vol. 25, # 51, p. 5881 - 5884
[5] Angewandte Chemie - International Edition, 2012, vol. 51, # 38, p. 9587 - 9591[6] Angew. Chem., 2012, vol. 124, # 38, p. 9725 - 9729,5
  • 3
  • [ 2689-62-5 ]
  • [ 2605-68-7 ]
Reference: [1] Journal of the American Chemical Society, 1992, vol. 114, # 15, p. 6044 - 6050
[2] Journal of the American Chemical Society, 1995, vol. 117, # 27, p. 7081 - 7087
[3] Tetrahedron, 2007, vol. 63, # 42, p. 10511 - 10520
[4] Journal of Organic Chemistry, 2008, vol. 73, # 3, p. 1031 - 1035
[5] Organic Letters, 2010, vol. 12, # 23, p. 5510 - 5513
[6] Organic Letters, 2015, vol. 17, # 7, p. 1704 - 1707
[7] Bulletin of the Chemical Society of Japan, 2018, vol. 91, # 4, p. 594 - 607
  • 4
  • [ 56904-90-6 ]
  • [ 2605-68-7 ]
Reference: [1] European Journal of Organic Chemistry, 1999, # 11, p. 2909 - 2914
[2] Chemische Berichte, 1962, vol. 95, p. 2921 - 2927
[3] Tetrahedron Letters, 1990, vol. 31, # 36, p. 5153 - 5156
[4] Angewandte Chemie - International Edition, 2014, vol. 53, # 7, p. 1910 - 1914[5] Angew. Chem., 2014, vol. 53, # 7, p. 1941 - 1945,5
[6] Angewandte Chemie - International Edition, 2014, vol. 53, # 41, p. 10847 - 10847[7] Angew. Chem., 2014, # 53, p. 1
  • 5
  • [ 603-35-0 ]
  • [ 2605-68-7 ]
Reference: [1] Tetrahedron, 2007, vol. 63, # 42, p. 10511 - 10520
[2] Organic Letters, 2010, vol. 12, # 23, p. 5510 - 5513
  • 6
  • [ 21204-67-1 ]
  • [ 2605-68-7 ]
Reference: [1] European Journal of Organic Chemistry, 1999, # 11, p. 2909 - 2914
[2] Chemische Berichte, 1962, vol. 95, p. 2921 - 2927
  • 7
  • [ 1779-58-4 ]
  • [ 2605-68-7 ]
Reference: [1] European Journal of Organic Chemistry, 1999, # 11, p. 2909 - 2914
  • 8
  • [ 21204-67-1 ]
  • [ 74-88-4 ]
  • [ 2605-68-7 ]
Reference: [1] Journal of Medicinal Chemistry, 1999, vol. 42, # 14, p. 2662 - 2672
  • 9
  • [ 56905-18-1 ]
  • [ 603-35-0 ]
  • [ 2605-68-7 ]
Reference: [1] Tetrahedron Letters, 1975, p. 1679 - 1682
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