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[ CAS No. 92409-34-2 ] {[proInfo.proName]}

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Chemical Structure| 92409-34-2
Chemical Structure| 92409-34-2
Structure of 92409-34-2 * Storage: {[proInfo.prStorage]}
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Product Details of [ 92409-34-2 ]

CAS No. :92409-34-2 MDL No. :MFCD29047019
Formula : C18H22O7 Boiling Point : -
Linear Structure Formula :- InChI Key :DNBBCCRTOKYTRC-UHFFFAOYSA-N
M.W : 350.36 Pubchem ID :13652188
Synonyms :

Calculated chemistry of [ 92409-34-2 ]

Physicochemical Properties

Num. heavy atoms : 25
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.33
Num. rotatable bonds : 8
Num. H-bond acceptors : 7.0
Num. H-bond donors : 3.0
Molar Refractivity : 90.86
TPSA : 97.61 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -7.24 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.03
Log Po/w (XLOGP3) : 1.68
Log Po/w (WLOGP) : 1.57
Log Po/w (MLOGP) : 0.57
Log Po/w (SILICOS-IT) : 2.24
Consensus Log Po/w : 1.82

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 : 0.443 mg/ml ; 0.00127 mol/l
Class : Soluble
Log S (Ali) : -3.34
Solubility : 0.159 mg/ml ; 0.000453 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.78
Solubility : 0.0587 mg/ml ; 0.000167 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 3.61

Safety of [ 92409-34-2 ]

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 [ 92409-34-2 ]

* 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 [ 92409-34-2 ]
  • Downstream synthetic route of [ 92409-34-2 ]

[ 92409-34-2 ] Synthesis Path-Upstream   1~14

  • 1
  • [ 92409-34-2 ]
  • [ 6766-82-1 ]
  • [ 20736-25-8 ]
  • [ 90-05-1 ]
Reference: [1] Green Chemistry, 2017, vol. 19, # 8, p. 1895 - 1903
  • 2
  • [ 92409-34-2 ]
  • [ 7429-44-9 ]
  • [ 20736-25-8 ]
  • [ 90-05-1 ]
Reference: [1] Green Chemistry, 2017, vol. 19, # 8, p. 1895 - 1903
  • 3
  • [ 92409-34-2 ]
  • [ 6766-82-1 ]
  • [ 7429-44-9 ]
  • [ 20736-25-8 ]
  • [ 90-05-1 ]
Reference: [1] Green Chemistry, 2017, vol. 19, # 8, p. 1895 - 1903
  • 4
  • [ 535967-76-1 ]
  • [ 92409-34-2 ]
YieldReaction ConditionsOperation in experiment
82% With palladium 10% on activated carbon; hydrogen In methanol 2-(2-Methoxyphenoxy)-l-(4-hydroxy-3,5-dimethoxyphenyl)-l,3-propanediol (0193) (2i): (0194) (0195) 2i (0196) This compound was prepared in same fashion as 2h and a literature procedure. (Pardini, V. L., Smith, C. Z., Utley, J. H. P., Vargas, R. R., Viertler, H. J. Org. Chem. 1991, 56, 7305.) *H NMR (300 MHz, CDC13) 57.146.90 (m, 4H), 6.68 (s, 2H, minor diastereomer), 6.62 (s, 2H, major diastereomer), 5.55 (s, 1H, minor diastereomer, -OH), 5.52 (s, 1H, major diastereomer, -OH), 4.95 (m, 1H), 4.14 (m, 1H, major diastereomer), 4.00 (m, 1H, minor diastereomer), 3.91 (s, 3H, minor diastereomer), 3.89 (s, 3H, major diastereomer), 3.88 (s, 6H, minor diastereomer), 3.86 (s, 6H, major diastereomer), 3.70-3.62 (m, 1H, major diastereomer), 3.55-3.53 (m, 1H, minor diastereomer), 2.74 (b s, 1H). 13C NMR (75 MHz, CDCI3) major diastereomer: δ 151.85, 147.32, 134.37, 131.19, 124.50, 121.89, 121.41, 112.41, 103.91, 102.9, 87.66, 73.14, 61.01, 56.58, 56.12; minor diastereomer: δ 151.6, 147.10, 134.71, 130.86, 124.56, 121.95, 121.31, 112.41, 103.90, 102.91, 89.74, 74.47, 61.16, 56.58, 56.14. HRMS (EI) calculated for C18H22O7NH4 [M + NH4]+ 368.1709, found 368.1704.
Reference: [1] Patent: WO2015/138563, 2015, A1, . Location in patent: Page/Page column 26
[2] Journal of the American Chemical Society, 2013, vol. 135, # 17, p. 6415 - 6418
[3] Patent: US2014/235838, 2014, A1, . Location in patent: Paragraph 0070; 71; 0074; 0075
  • 5
  • [ 1434536-70-5 ]
  • [ 92409-34-2 ]
Reference: [1] Organic Letters, 2013, vol. 15, # 11, p. 2730 - 2733
  • 6
  • [ 1434536-67-0 ]
  • [ 92409-34-2 ]
Reference: [1] Organic Letters, 2013, vol. 15, # 11, p. 2730 - 2733
  • 7
  • [ 1136-86-3 ]
  • [ 92409-34-2 ]
Reference: [1] Organic Letters, 2013, vol. 15, # 11, p. 2730 - 2733
  • 8
  • [ 90-05-1 ]
  • [ 92409-34-2 ]
Reference: [1] Journal of the American Chemical Society, 2013, vol. 135, # 17, p. 6415 - 6418
[2] Green Chemistry, 2018, vol. 20, # 16, p. 3761 - 3771
  • 9
  • [ 13078-21-2 ]
  • [ 92409-34-2 ]
Reference: [1] Journal of the American Chemical Society, 2013, vol. 135, # 17, p. 6415 - 6418
[2] Green Chemistry, 2018, vol. 20, # 16, p. 3761 - 3771
  • 10
  • [ 134-96-3 ]
  • [ 92409-34-2 ]
Reference: [1] Journal of the American Chemical Society, 2013, vol. 135, # 17, p. 6415 - 6418
[2] Green Chemistry, 2018, vol. 20, # 16, p. 3761 - 3771
  • 11
  • [ 6527-32-8 ]
  • [ 92409-34-2 ]
Reference: [1] Journal of the American Chemical Society, 2013, vol. 135, # 17, p. 6415 - 6418
  • 12
  • [ 151541-15-0 ]
  • [ 92409-34-2 ]
Reference: [1] Journal of the American Chemical Society, 2013, vol. 135, # 17, p. 6415 - 6418
  • 13
  • [ 7382-59-4 ]
  • [ 92409-34-2 ]
Reference: [1] Green Chemistry, 2018, vol. 20, # 16, p. 3761 - 3771
  • 14
  • [ 227300-29-0 ]
  • [ 92409-34-2 ]
Reference: [1] Green Chemistry, 2018, vol. 20, # 16, p. 3761 - 3771
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