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[ CAS No. 85416-73-5 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 85416-73-5
Chemical Structure| 85416-73-5
Structure of 85416-73-5 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 85416-73-5 ]

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Product Details of [ 85416-73-5 ]

CAS No. :85416-73-5 MDL No. :MFCD03093861
Formula : C16H21NO3 Boiling Point : No data available
Linear Structure Formula :- InChI Key :HJORMJIFDVBMOB-GFCCVEGCSA-N
M.W : 275.34 Pubchem ID :158758
Synonyms :
(+)-Rolipram
Chemical Name :(S)-4-(3-(Cyclopentyloxy)-4-methoxyphenyl)pyrrolidin-2-one

Calculated chemistry of [ 85416-73-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 20
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.56
Num. rotatable bonds : 4
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 80.73
TPSA : 47.56 ?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) : -6.41 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.75
Log Po/w (XLOGP3) : 2.21
Log Po/w (WLOGP) : 2.24
Log Po/w (MLOGP) : 1.91
Log Po/w (SILICOS-IT) : 3.11
Consensus Log Po/w : 2.44

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.9
Solubility : 0.349 mg/ml ; 0.00127 mol/l
Class : Soluble
Log S (Ali) : -2.84
Solubility : 0.395 mg/ml ; 0.00143 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.24
Solubility : 0.0158 mg/ml ; 0.0000574 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.7

Safety of [ 85416-73-5 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P305+P351+P338 UN#:
Hazard Statements:H302-H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 85416-73-5 ]

* 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 [ 85416-73-5 ]
  • Downstream synthetic route of [ 85416-73-5 ]

[ 85416-73-5 ] Synthesis Path-Upstream   1~39

  • 1
  • [ 1001860-35-0 ]
  • [ 85416-73-5 ]
Reference: [1] Angewandte Chemie - International Edition, 2007, vol. 46, # 44, p. 8431 - 8435
  • 2
  • [ 959799-63-4 ]
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YieldReaction ConditionsOperation in experiment
78%
Stage #1: With hydrazine hydrate In tetrahydrofuran for 24 h; Inert atmosphere
Stage #2: With triethylamine In toluene at 110℃; for 20 h; Inert atmosphere
To a solution of 3an(0.2 mmol) in THF (10 mL) was added hydrazine hydrate (0.5 mL) and the solution was stirred for 24 h. After complete consumption of the starting material, the reaction mixture was extracted with dichloromethane and concentrated in vacuum, the residue was dissolved in a mixture of Et3N (0.6 mL) and toluene (3 mL) and the resultant solution heated at 110 °C for 20 h. After cooling to rt, the solvents were evaporated under reduced pressure. The residue was purified by flash chromatography (silica gel, ethyl acetate) to yield colorless crystals (78percent).
Reference: [1] Tetrahedron Letters, 2011, vol. 52, # 7, p. 830 - 833
  • 3
  • [ 67387-76-2 ]
  • [ 85416-73-5 ]
Reference: [1] Journal of the American Chemical Society, 2002, vol. 124, # 44, p. 13097 - 13105
[2] Tetrahedron Asymmetry, 2013, vol. 24, # 4, p. 217 - 222
[3] Angewandte Chemie - International Edition, 2014, vol. 53, # 33, p. 8687 - 8690[4] Angew. Chem., 2014, vol. 126, # 33, p. 8831 - 8834,4
[5] Nature, 2015, vol. 520, # 7547, p. 329 - 332
[6] Tetrahedron Letters, 2017, vol. 58, # 46, p. 4333 - 4335
  • 4
  • [ 141332-74-3 ]
  • [ 108-59-8 ]
  • [ 85416-75-7 ]
  • [ 85416-73-5 ]
YieldReaction ConditionsOperation in experiment
87 % ee With C33H32F6N4O3; sodium chloride In water; toluene at 20℃; for 24 h; Thechiral catalyst 0.10 mmol shown in terms of the malonate 5.0 mmol shown interms of 3 - (cyclopentoxy) -4- methoxy phenyl night shown in terms of thechemical formula 2 in the alkyne 1.0 mmol, and the chemical formula 7, and thechemical formula 6 was stirred in the mixed solvent of the saturation sodiumchloride aqueous solution (saturated sodium chloride aqueous solution) 2.0 mLdepartment toluene 0.2 mL of 20 for 24 hours. Thereaction mixture the solvent was removed using the dichloromethane(CH(sub)2(/sub)Cl(sub)2(/sub)) solvent after doing the extraction under thereduced pressure and the product was separated after the stirring end using thecolumn chromatography and the chirality (R) - rolipram precursor was obtained(95percent yield). (R)- , (enantiomeric excess) (CHIRALCEL AD-H, 90:10,:, 210 nm, 1.0 ml/, t()=19.7, t()=42.2, 87percent ee, (R)-form). Themanufactured chirality (R) - rolipram precursor the enantiomeric excess wasmeasured using the high effectiveness liquid chromatography (the CHIRALCELAD-H, 90:10, hexane isopropyl alcohol, 210 nm, 1.0 ml /, T (major product)=19.7 minute, T (by-product) =42.2 minute, 87percent ee, (R) -form).
Reference: [1] Patent: KR101548886, 2015, B1, . Location in patent: Paragraph 0072-0074
  • 5
  • [ 137-43-9 ]
  • [ 85416-73-5 ]
Reference: [1] Tetrahedron, 2006, vol. 62, # 20, p. 4907 - 4916
[2] Journal of the American Chemical Society, 2002, vol. 124, # 44, p. 13097 - 13105
  • 6
  • [ 621-59-0 ]
  • [ 85416-73-5 ]
Reference: [1] Journal of the American Chemical Society, 2002, vol. 124, # 44, p. 13097 - 13105
[2] Tetrahedron Letters, 2017, vol. 58, # 46, p. 4333 - 4335
  • 7
  • [ 133332-47-5 ]
  • [ 85416-73-5 ]
Reference: [1] Journal of the American Chemical Society, 2002, vol. 124, # 44, p. 13097 - 13105
[2] Tetrahedron Letters, 2017, vol. 58, # 46, p. 4333 - 4335
  • 8
  • [ 1259130-31-8 ]
  • [ 85416-73-5 ]
Reference: [1] Chemistry - An Asian Journal, 2010, vol. 5, # 11, p. 2351 - 2354
  • 9
  • [ 478919-15-2 ]
  • [ 85416-73-5 ]
Reference: [1] Journal of the American Chemical Society, 2002, vol. 124, # 44, p. 13097 - 13105
  • 10
  • [ 894421-61-5 ]
  • [ 85416-75-7 ]
  • [ 85416-73-5 ]
Reference: [1] Tetrahedron, 2006, vol. 62, # 20, p. 4907 - 4916
  • 11
  • [ 141099-44-7 ]
  • [ 85416-73-5 ]
Reference: [1] Journal of Medicinal Chemistry, 1993, vol. 36, # 22, p. 3274 - 3277
  • 12
  • [ 141332-74-3 ]
  • [ 85416-73-5 ]
Reference: [1] ACS Catalysis, 2015, vol. 5, # 6, p. 3613 - 3619
  • 13
  • [ 146426-63-3 ]
  • [ 85416-75-7 ]
  • [ 85416-73-5 ]
Reference: [1] Chemistry - A European Journal, 2001, vol. 7, # 16, p. 3533 - 3544
  • 14
  • [ 1556-18-9 ]
  • [ 132683-31-9 ]
  • [ 85416-73-5 ]
Reference: [1] Journal of Medicinal Chemistry, 2011, vol. 54, # 9, p. 3331 - 3347
  • 15
  • [ 894421-52-4 ]
  • [ 85416-73-5 ]
Reference: [1] Tetrahedron, 2006, vol. 62, # 20, p. 4907 - 4916
  • 16
  • [ 894421-55-7 ]
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Reference: [1] Tetrahedron, 2006, vol. 62, # 20, p. 4907 - 4916
  • 17
  • [ 613-70-7 ]
  • [ 85416-73-5 ]
Reference: [1] Tetrahedron, 2006, vol. 62, # 20, p. 4907 - 4916
  • 18
  • [ 66037-04-5 ]
  • [ 85416-73-5 ]
Reference: [1] Tetrahedron, 2006, vol. 62, # 20, p. 4907 - 4916
  • 19
  • [ 37942-01-1 ]
  • [ 85416-73-5 ]
Reference: [1] Tetrahedron, 2006, vol. 62, # 20, p. 4907 - 4916
  • 20
  • [ 90-05-1 ]
  • [ 85416-73-5 ]
Reference: [1] Tetrahedron, 2006, vol. 62, # 20, p. 4907 - 4916
  • 21
  • [ 138509-45-2 ]
  • [ 85416-73-5 ]
Reference: [1] Tetrahedron, 2006, vol. 62, # 20, p. 4907 - 4916
  • 22
  • [ 159613-21-5 ]
  • [ 85416-73-5 ]
Reference: [1] Tetrahedron, 2006, vol. 62, # 20, p. 4907 - 4916
  • 23
  • [ 141099-45-8 ]
  • [ 85416-75-7 ]
  • [ 85416-73-5 ]
Reference: [1] Journal of Medicinal Chemistry, 1993, vol. 36, # 22, p. 3274 - 3277
  • 24
  • [ 854759-44-7 ]
  • [ 85416-75-7 ]
  • [ 85416-73-5 ]
Reference: [1] Tetrahedron Asymmetry, 2005, vol. 16, # 9, p. 1693 - 1698
  • 25
  • [ 360042-78-0 ]
  • [ 85416-73-5 ]
Reference: [1] Journal of Organic Chemistry, 2005, vol. 70, # 3, p. 1050 - 1053
  • 26
  • [ 844873-53-6 ]
  • [ 85416-73-5 ]
Reference: [1] Journal of Organic Chemistry, 2005, vol. 70, # 3, p. 1050 - 1053
  • 27
  • [ 854759-43-6 ]
  • [ 85416-73-5 ]
Reference: [1] Tetrahedron Asymmetry, 2005, vol. 16, # 9, p. 1693 - 1698
  • 28
  • [ 121174-59-2 ]
  • [ 85416-73-5 ]
Reference: [1] Journal of Medicinal Chemistry, 2011, vol. 54, # 9, p. 3331 - 3347
  • 29
  • [ 1295626-42-4 ]
  • [ 85416-73-5 ]
Reference: [1] Journal of Medicinal Chemistry, 2011, vol. 54, # 9, p. 3331 - 3347
  • 30
  • [ 1295626-43-5 ]
  • [ 85416-73-5 ]
Reference: [1] Journal of Medicinal Chemistry, 2011, vol. 54, # 9, p. 3331 - 3347
  • 31
  • [ 1295626-62-8 ]
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Reference: [1] Journal of Medicinal Chemistry, 2011, vol. 54, # 9, p. 3331 - 3347
  • 32
  • [ 121191-46-6 ]
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Reference: [1] Journal of Medicinal Chemistry, 2011, vol. 54, # 9, p. 3331 - 3347
  • 33
  • [ 6346-05-0 ]
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Reference: [1] Journal of Medicinal Chemistry, 2011, vol. 54, # 9, p. 3331 - 3347
  • 34
  • [ 172970-89-7 ]
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Reference: [1] Tetrahedron Asymmetry, 2013, vol. 24, # 4, p. 217 - 222
  • 35
  • [ 1427298-74-5 ]
  • [ 85416-73-5 ]
Reference: [1] Tetrahedron Asymmetry, 2013, vol. 24, # 4, p. 217 - 222
  • 36
  • [ 1427298-78-9 ]
  • [ 85416-73-5 ]
Reference: [1] Tetrahedron Asymmetry, 2013, vol. 24, # 4, p. 217 - 222
  • 37
  • [ 1427298-73-4 ]
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Reference: [1] Tetrahedron Asymmetry, 2013, vol. 24, # 4, p. 217 - 222
  • 38
  • [ 1047973-99-8 ]
  • [ 85416-73-5 ]
Reference: [1] Tetrahedron Letters, 2017, vol. 58, # 46, p. 4333 - 4335
  • 39
  • [ 61413-54-5 ]
  • [ 85416-75-7 ]
  • [ 85416-73-5 ]
Reference: [1] Journal of Organic Chemistry, 2005, vol. 70, # 3, p. 1050 - 1053
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