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[ CAS No. 14227-18-0 ] {[proInfo.proName]}

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Chemical Structure| 14227-18-0
Chemical Structure| 14227-18-0
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Product Details of [ 14227-18-0 ]

CAS No. :14227-18-0 MDL No. :MFCD00016992
Formula : C9H11NO5 Boiling Point : -
Linear Structure Formula :- InChI Key :VWYAWLZEMLQGJH-UHFFFAOYSA-N
M.W : 213.19 Pubchem ID :518903
Synonyms :

Calculated chemistry of [ 14227-18-0 ]

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.33
Num. rotatable bonds : 4
Num. H-bond acceptors : 5.0
Num. H-bond donors : 0.0
Molar Refractivity : 54.74
TPSA : 73.51 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) : -6.42 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.0
Log Po/w (XLOGP3) : 1.66
Log Po/w (WLOGP) : 1.62
Log Po/w (MLOGP) : 0.97
Log Po/w (SILICOS-IT) : -0.28
Consensus Log Po/w : 1.19

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.24
Solubility : 1.23 mg/ml ; 0.00576 mol/l
Class : Soluble
Log S (Ali) : -2.82
Solubility : 0.325 mg/ml ; 0.00152 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.17
Solubility : 1.45 mg/ml ; 0.00679 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.16

Safety of [ 14227-18-0 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338 UN#:N/A
Hazard Statements:H317-H319 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 14227-18-0 ]

* 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 [ 14227-18-0 ]
  • Downstream synthetic route of [ 14227-18-0 ]

[ 14227-18-0 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 14227-18-0 ]
  • [ 14227-17-9 ]
YieldReaction ConditionsOperation in experiment
95% With palladium on activated charcoal; hydrogen In methanol at 35℃; for 24 h; Schlenk technique Place 2,4,6-trimethoxynitrobenzene (5.0 g, 24 mmol), Pd/C (0.5 g) and CH3OH (120 ml) in a schlenk flask, Purge the flask with H2 for three times to remove air. Then the mixture stirring at 35 °C, after 24h, Pd/C was removed by filtration, the residue was concentrated and purified by silica gel column chromatography afforded compound 1 as a yellow solid (4.0 g, 95percent). 1H NMR (500 MHz, CDCl3): δ 6.17 (s, 2H), 3.82 (s, 6H), 3.76 (s, 3H), 3.47 (s, 2H), 2.44 (s, 3H) ppm. 13C NMR (125 MHz, CDCl3): δ 152.5, 148.0, 119.0, 91.5, 55.7 ppm. MS (EI, m/z): 184.1 (M++1).
Reference: [1] Tetrahedron Letters, 2018, vol. 59, # 14, p. 1382 - 1384
[2] European Journal of Inorganic Chemistry, 1998, # 7, p. 993 - 1007
[3] Journal of the American Chemical Society, 1988, vol. 110, # 20, p. 6818 - 6825
[4] Australian Journal of Chemistry, 1987, vol. 40, # 10, p. 1663 - 1673
[5] Patent: WO2004/111000, 2004, A2, . Location in patent: Page 47; 48
[6] Organic Letters, 2015, vol. 17, # 23, p. 5934 - 5937
  • 2
  • [ 18708-70-8 ]
  • [ 124-41-4 ]
  • [ 14227-18-0 ]
  • [ 74672-01-8 ]
  • [ 83-21-6 ]
Reference: [1] Journal of the Chemical Society, 1934, p. 1433
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