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[ CAS No. 61414-16-2 ] {[proInfo.proName]}

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Chemical Structure| 61414-16-2
Chemical Structure| 61414-16-2
Structure of 61414-16-2 * Storage: {[proInfo.prStorage]}
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Product Details of [ 61414-16-2 ]

CAS No. :61414-16-2 MDL No. :MFCD04116314
Formula : C24H15N3O6 Boiling Point : -
Linear Structure Formula :- InChI Key :MSFXUHUYNSYIDR-UHFFFAOYSA-N
M.W : 441.39 Pubchem ID :5014714
Synonyms :

Calculated chemistry of [ 61414-16-2 ]

Physicochemical Properties

Num. heavy atoms : 33
Num. arom. heavy atoms : 24
Fraction Csp3 : 0.0
Num. rotatable bonds : 6
Num. H-bond acceptors : 9.0
Num. H-bond donors : 3.0
Molar Refractivity : 117.01
TPSA : 150.57 Ų

Pharmacokinetics

GI absorption : Low
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) : -6.48 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.52
Log Po/w (XLOGP3) : 3.54
Log Po/w (WLOGP) : 3.97
Log Po/w (MLOGP) : 2.26
Log Po/w (SILICOS-IT) : 3.25
Consensus Log Po/w : 3.11

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 1.0
Egan : 1.0
Muegge : 1.0
Bioavailability Score : 0.11

Water Solubility

Log S (ESOL) : -4.95
Solubility : 0.00496 mg/ml ; 0.0000112 mol/l
Class : Moderately soluble
Log S (Ali) : -6.39
Solubility : 0.000181 mg/ml ; 0.000000411 mol/l
Class : Poorly soluble
Log S (SILICOS-IT) : -6.84
Solubility : 0.0000644 mg/ml ; 0.000000146 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 2.51

Safety of [ 61414-16-2 ]

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 [ 61414-16-2 ]

* 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 [ 61414-16-2 ]
  • Downstream synthetic route of [ 61414-16-2 ]

[ 61414-16-2 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 6726-45-0 ]
  • [ 61414-16-2 ]
YieldReaction ConditionsOperation in experiment
60%
Stage #1: With sulfuric acid In acetic acid for 0.0833333 h;
Stage #2: With chromium(VI) oxide In acetic acid at 50℃;
Compound A (1.0 g, 2.8 mM), acetic acid (24.85 mL) and H2SO4 (1.58 mL) were taken in a 100 mL flask and stirred for 5 min.
After heating the mixture to 50 °C, chromium trioxide (2.58 g) dissolved in a mixture of acetic acid (5 mL) and H2SO4 (5 mL) was added slowly.
The dark brown slurry was stirred overnight followed by the filtration of the reaction mixture.
The residue was collected and re-dissolved in 2 N NaOH and filtered to remove any insoluble impurity.
The final product was obtained by acidifying the solution with 6 N HCl which gave B (H3TATB) as a white precipitate in 60percent yield. 1H NMR (400 MHz, DMSO‑d6) δ = 8.80 ppm (d, J = 8.5 Hz, 6H), 8.18 (d, J = 8.5 Hz, 6H); MS (ESI)(m/z):[M-H]- calc. for C24H14N3O6, 440.0800, found 440.0100.
Reference: [1] Journal of the American Chemical Society, 2006, vol. 128, # 12, p. 3896 - 3897
[2] Zeitschrift fur Anorganische und Allgemeine Chemie, 2015, vol. 641, # 10, p. 1781 - 1785
[3] Journal of the American Chemical Society, 2015, vol. 137, # 4, p. 1663 - 1672
[4] Journal of the American Chemical Society, 2015, vol. 137, # 36, p. 11801 - 11809
[5] Journal of Materials Chemistry C, 2016, vol. 4, # 25, p. 6117 - 6130
[6] Journal of Materials Chemistry C, 2015, vol. 3, # 7, p. 1582 - 1587
[7] Inorganica Chimica Acta, 2018, p. 8 - 14
[8] Chemical Communications, 2005, # 21, p. 2663 - 2665
[9] Angewandte Chemie, International Edition, 2015, vol. 54, # 1, p. 149 - 154[10] Angewandte Chemie, 2015, vol. 127, # 1, p. 151 - 156,6
[11] Patent: WO2015/173553, 2015, A1, . Location in patent: Page/Page column 36
[12] Zeitschrift fur Anorganische und Allgemeine Chemie, 2016, vol. 642, # 1, p. 31 - 35
[13] Angewandte Chemie - International Edition, 2018, vol. 57, # 19, p. 5379 - 5383[14] Angew. Chem., 2018, vol. 130, p. 5477 - 5481,5
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