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[ CAS No. 38157-08-3 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 38157-08-3
Chemical Structure| 38157-08-3
Structure of 38157-08-3 * Storage: {[proInfo.prStorage]}
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Product Details of [ 38157-08-3 ]

CAS No. :38157-08-3 MDL No. :MFCD00228704
Formula : C19H20O4 Boiling Point : -
Linear Structure Formula :- InChI Key :MANFNAQSNYBICG-ZRDIBKRKSA-N
M.W : 312.36 Pubchem ID :6001627
Synonyms :

Calculated chemistry of [ 38157-08-3 ]

Physicochemical Properties

Num. heavy atoms : 23
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.21
Num. rotatable bonds : 8
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 89.71
TPSA : 44.76 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.53 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.17
Log Po/w (XLOGP3) : 3.77
Log Po/w (WLOGP) : 3.59
Log Po/w (MLOGP) : 3.09
Log Po/w (SILICOS-IT) : 4.34
Consensus Log Po/w : 3.59

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.01
Solubility : 0.0305 mg/ml ; 0.0000978 mol/l
Class : Moderately soluble
Log S (Ali) : -4.4
Solubility : 0.0123 mg/ml ; 0.0000395 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -5.74
Solubility : 0.000567 mg/ml ; 0.00000182 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 2.87

Safety of [ 38157-08-3 ]

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 [ 38157-08-3 ]

* 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 [ 38157-08-3 ]
  • Downstream synthetic route of [ 38157-08-3 ]

[ 38157-08-3 ] Synthesis Path-Upstream   1~7

  • 1
  • [ 38157-08-3 ]
  • [ 57371-44-5 ]
YieldReaction ConditionsOperation in experiment
88%
Stage #1: With lithium aluminium tetrahydride In tetrahydrofuran at 0℃; for 4 h; Inert atmosphere; Reflux
Stage #2: With water; sodium sulfate In tetrahydrofuran; diethyl ether
General procedure: To a stirred suspension of LiAlH4 (0.303 g, 7.98 mmol) in dry THF (10 mL) at 0 °C, a solution of α,β unsaturated ester 25a (0.85 g, 3.19 mmol) in dry THF (10 mL) was added drop wise. Then the reaction mixture was refluxed for 4 h and cooled to 0 °C, diluted with ether and quenched by the dropwise addition of saturated aqueous Na2SO4. The solid material was filtered and washed thoroughly with hot ethyl acetate several times. The combined organic layers were dried over anhydrous Na2SO4. The solvent was removed in vacuo and the residue was purified by silica gel column chromatography (EtOAc/pet-ether, 3:7) to afford pure compound 26a (0.628 g, 87percent) as a viscous liquid.
Reference: [1] European Journal of Organic Chemistry, 2015, vol. 2015, # 33, p. 7344 - 7351
[2] Tetrahedron Asymmetry, 2011, vol. 22, # 24, p. 2124 - 2133
[3] Patent: US6211215, 2001, B1,
  • 2
  • [ 867-13-0 ]
  • [ 2426-87-1 ]
  • [ 38157-08-3 ]
Reference: [1] Synthetic Communications, 2001, vol. 31, # 15, p. 2357 - 2364
[2] Patent: EP1577290, 2005, A1, . Location in patent: Page/Page column 93-94
[3] Patent: EP1640360, 2006, A1, . Location in patent: Page/Page column 66
[4] European Journal of Medicinal Chemistry, 2019, vol. 161, p. 78 - 92
[5] Bioorganic and Medicinal Chemistry, 2018, vol. 26, # 21, p. 5672 - 5681
  • 3
  • [ 2426-87-1 ]
  • [ 1099-45-2 ]
  • [ 38157-08-3 ]
YieldReaction ConditionsOperation in experiment
91% for 4 h; Reflux; Inert atmosphere General procedure: Ethyl(triphenylphosphoranylidene)acetate (1.55 g, 4.46 mmol) was added to a stirred solution of 3,4,5-trimethoxy benzaldehyde 13a (0.73 g, 3.72 mmol) in benzene (10 mL). Then the reaction mixture was refluxed for 4 h. The solvent was removed in vacuo, and the residue was purified by silica gel column chromatography (EtOAc/pet-ether, 1:19) to afford the pure compound 25a (0.89 g, 90percent) as a white solid.
Reference: [1] European Journal of Organic Chemistry, 2015, vol. 2015, # 33, p. 7344 - 7351
[2] Tetrahedron Asymmetry, 2011, vol. 22, # 24, p. 2124 - 2133
[3] Turkish Journal of Chemistry, 2010, vol. 34, # 3, p. 375 - 380
[4] Mendeleev Communications, 2010, vol. 20, # 3, p. 151 - 152
[5] Chemical Papers, 2010, vol. 64, # 5, p. 630 - 636
[6] Monatshefte fur Chemie, 2011, vol. 142, # 1, p. 93 - 96
  • 4
  • [ 2426-87-1 ]
  • [ 105-36-2 ]
  • [ 38157-08-3 ]
Reference: [1] Advanced Synthesis and Catalysis, 2006, vol. 348, # 14, p. 1977 - 1985
  • 5
  • [ 121-33-5 ]
  • [ 38157-08-3 ]
Reference: [1] Monatshefte fur Chemie, 2011, vol. 142, # 1, p. 93 - 96
[2] European Journal of Organic Chemistry, 2015, vol. 2015, # 33, p. 7344 - 7351
[3] European Journal of Medicinal Chemistry, 2019, vol. 161, p. 78 - 92
[4] Bioorganic and Medicinal Chemistry, 2018, vol. 26, # 21, p. 5672 - 5681
  • 6
  • [ 100-39-0 ]
  • [ 38157-08-3 ]
Reference: [1] European Journal of Organic Chemistry, 2015, vol. 2015, # 33, p. 7344 - 7351
[2] European Journal of Medicinal Chemistry, 2019, vol. 161, p. 78 - 92
[3] Bioorganic and Medicinal Chemistry, 2018, vol. 26, # 21, p. 5672 - 5681
  • 7
  • [ 100-44-7 ]
  • [ 38157-08-3 ]
Reference: [1] Mendeleev Communications, 2010, vol. 20, # 3, p. 151 - 152
[2] Monatshefte fur Chemie, 2011, vol. 142, # 1, p. 93 - 96
[3] Chemical Papers, 2010, vol. 64, # 5, p. 630 - 636
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