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[ CAS No. 14024-18-1 ] {[proInfo.proName]}

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Chemical Structure| 14024-18-1
Chemical Structure| 14024-18-1
Structure of 14024-18-1 * Storage: {[proInfo.prStorage]}
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Product Details of [ 14024-18-1 ]

CAS No. :14024-18-1 MDL No. :MFCD00000020
Formula : C15H21FeO6 Boiling Point : -
Linear Structure Formula :- InChI Key :-
M.W : 353.17 Pubchem ID :-
Synonyms :

Calculated chemistry of [ 14024-18-1 ]

Physicochemical Properties

Num. heavy atoms : 22
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.4
Num. rotatable bonds : 3
Num. H-bond acceptors : 6.0
Num. H-bond donors : 0.0
Molar Refractivity : 76.51
TPSA : 120.39 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.84 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 2.27
Log Po/w (WLOGP) : 2.73
Log Po/w (MLOGP) : -0.7
Log Po/w (SILICOS-IT) : 0.19
Consensus Log Po/w : 0.9

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -3.26
Solubility : 0.193 mg/ml ; 0.000547 mol/l
Class : Soluble
Log S (Ali) : -4.43
Solubility : 0.013 mg/ml ; 0.0000367 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -0.04
Solubility : 323.0 mg/ml ; 0.914 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 3.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.99

Safety of [ 14024-18-1 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P501-P270-P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313-P301+P312+P330 UN#:N/A
Hazard Statements:H302-H315-H319 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 14024-18-1 ]

* 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 [ 14024-18-1 ]
  • Downstream synthetic route of [ 14024-18-1 ]

[ 14024-18-1 ] Synthesis Path-Upstream   1~17

  • 1
  • [ 123-54-6 ]
  • [ 14024-18-1 ]
YieldReaction ConditionsOperation in experiment
73% for 0.5 h; General procedure: A metal solution of 0.15 mmol Fe(NO3)3 9H2O, was buffered with 0.45 mmol CH3COONa*3H2O (dissolved in 10 ml water). Ethanol was added to this solution, to produce an 1:1 volume ratio water:ethanol solution. 0.53 mmol of the relevant β-diketone was added [if the β-diketone was a liquid (Htfaa and Hhfaa), it was added as is, while the solid β-diketone (Hacac and Hdbm) was dissolved in 10 ml dichloromethane (DCM), before addition]. The resulting solution was stirred for 30 min, and left to stand overnight (in a fume hood), allowing slow evaporation of the solvent. The precipitate was collected by filtration and washing with water.
Reference: [1] Polyhedron, 2014, vol. 79, p. 52 - 59
  • 2
  • [ 7705-08-0 ]
  • [ 123-54-6 ]
  • [ 14024-18-1 ]
Reference: [1] Journal of the Chemical Society, Dalton Transactions: Inorganic Chemistry (1972-1999), 1983, p. 839 - 840
[2] Synthesis and Reactivity in Inorganic and Metal-Organic Chemistry, 2000, vol. 30, p. 1236 - 1264[3] Synth. React. Inorg. Met.-Org. Chem.,
[4] Liebigs Annalen der Chemie, 1902, vol. 323, p. 13 - 13
[5] Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences, 1887, vol. 105, p. 870
[6] , Gmelin Handbook: Fe: MVol.B3, 22, page 554 - 556,
[7] , Gmelin Handbook: Fe: MVol.B3, 22, page 554 - 556,
  • 3
  • [ 123-54-6 ]
  • [ 14024-18-1 ]
Reference: [1] Patent: US2004/127690, 2004, A1, . Location in patent: Page/Page column 5
  • 4
  • [ 7439-89-6 ]
  • [ 123-54-6 ]
  • [ 14024-18-1 ]
Reference: [1] Synthesis and Reactivity in Inorganic, Metal-Organic and Nano-Metal Chemistry, 2007, vol. 37, # 10, p. 813 - 815
  • 5
  • [ 19393-11-4 ]
  • [ 14024-18-1 ]
Reference: [1] Russian Journal of Inorganic Chemistry (Translation of Zhurnal Neorganicheskoi Khimii), 1988, vol. 33, p. 1459 - 1464[2] Zhurnal Neorganicheskoi Khimii, 1988, vol. 33, p. 2547 - 2554
  • 6
  • [ 123-54-6 ]
  • [ 14024-18-1 ]
Reference: [1] Journal of Physics and Chemistry of Solids, 2007, vol. 68, # 2, p. 162 - 167
[2] Journal of Alloys and Compounds, 2007, vol. 428, # 1-2, p. 322 - 326
  • 7
  • [ 123-54-6 ]
  • [ 14024-18-1 ]
Reference: [1] Inorganica Chimica Acta, 2003, vol. 342, p. 97 - 106
  • 8
  • [ 7705-08-0 ]
  • [ 1118-67-8 ]
  • [ 14024-18-1 ]
Reference: [1] Russian Journal of Inorganic Chemistry, 2000, vol. 45, # 3, p. 328 - 331
[2] Russian Journal of Inorganic Chemistry, 2000, vol. 45, # 3, p. 328 - 331
  • 9
  • [ 123-54-6 ]
  • [ 14024-18-1 ]
Reference: [1] Russian Journal of Applied Chemistry, 2013, vol. 86, # 9, p. 1376 - 1382[2] Zh. Prikl. Khim. (S.-Peterburg, Russ. Fed.), 2013, vol. 86, # 9, p. 1407 - 1413,7
  • 10
  • [ 123-54-6 ]
  • [ 14024-18-1 ]
Reference: [1] Bulletin of the Chemical Society of Japan, 1980, vol. 53, # 2, p. 424 - 428
  • 11
  • [ 13463-40-6 ]
  • [ 123-54-6 ]
  • [ 14024-18-1 ]
Reference: [1] Sitzungsberichte der Heidelberger Akademie der Wissenschaften, Mathematisch-Naturwissenschaftliche Klasse, 1929, p. 5 - 5
[2] , Gmelin Handbook: Fe: MVol.B2, 88, page 495 - 496,
[3] Sitzungsberichte der Heidelberger Akademie der Wissenschaften, Mathematisch-Naturwissenschaftliche Klasse, 1929, p. 5 - 5
[4] Liebigs Annalen der Chemie, 1929, vol. 472, p. 275 - 275
[5] Liebigs Annalen der Chemie, 1929, vol. 472, p. 283 - 283
[6] , Gmelin Handbook: Fe: MVol.B3, 22, page 554 - 556,
  • 12
  • [ 123-54-6 ]
  • [ 14024-18-1 ]
Reference: [1] Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences, 1899, vol. 129, p. 303 - 303
[2] , Gmelin Handbook: Fe: MVol.B3, 22, page 554 - 556,
[3] Dalton Transactions, 2016, vol. 45, # 19, p. 8278 - 8283
  • 13
  • [ 7705-08-0 ]
  • [ 14024-18-1 ]
Reference: [1] Journal of the Chemical Society, 1928, p. 565
[2] , Gmelin Handbook: Fe: MVol.B3, 22, page 554 - 556,
  • 14
  • [ 123-54-6 ]
  • [ 14024-18-1 ]
Reference: [1] Chemistry Letters, 1983, p. 1669 - 1672
  • 15
  • [ 123-54-6 ]
  • [ 14024-18-1 ]
Reference: [1] Inorganic Chemistry, 2013, vol. 52, # 14, p. 8218 - 8227
  • 16
  • [ 7439-89-6 ]
  • [ 123-54-6 ]
  • [ 14024-18-1 ]
Reference: [1] Sitzungsberichte der Heidelberger Akademie der Wissenschaften, Mathematisch-Naturwissenschaftliche Klasse, 1929, p. 6 - 6
[2] , Gmelin Handbook: Fe: MVol.B3, 22, page 554 - 556,
  • 17
  • [ 13463-40-6 ]
  • [ 123-54-6 ]
  • [ 14024-18-1 ]
Reference: [1] Liebigs Annalen der Chemie, 1929, vol. 472, p. 275 - 275
[2] , Gmelin Handbook: Fe: MVol.B3, 22, page 554 - 556,
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