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[ CAS No. 6413-10-1 ] {[proInfo.proName]}

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Chemical Structure| 6413-10-1
Chemical Structure| 6413-10-1
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Product Details of [ 6413-10-1 ]

CAS No. :6413-10-1 MDL No. :MFCD00152488
Formula : C8H14O4 Boiling Point : -
Linear Structure Formula :- InChI Key :XWEOGMYZFCHQNT-UHFFFAOYSA-N
M.W : 174.19 Pubchem ID :80865
Synonyms :

Calculated chemistry of [ 6413-10-1 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.88
Num. rotatable bonds : 4
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 41.95
TPSA : 44.76 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -7.19 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.39
Log Po/w (XLOGP3) : 0.24
Log Po/w (WLOGP) : 0.7
Log Po/w (MLOGP) : 0.24
Log Po/w (SILICOS-IT) : 1.48
Consensus Log Po/w : 1.01

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -0.81
Solubility : 27.2 mg/ml ; 0.156 mol/l
Class : Very soluble
Log S (Ali) : -0.74
Solubility : 31.7 mg/ml ; 0.182 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.45
Solubility : 6.19 mg/ml ; 0.0356 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.27

Safety of [ 6413-10-1 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 6413-10-1 ]

* 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 [ 6413-10-1 ]
  • Downstream synthetic route of [ 6413-10-1 ]

[ 6413-10-1 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 141-97-9 ]
  • [ 107-21-1 ]
  • [ 6413-10-1 ]
YieldReaction ConditionsOperation in experiment
91% With toluene-4-sulfonic acid In tolueneReflux To a mixture of ethyl acetoacetate (39.0 g, 0.3 mol) and ethylene glycol (55.8 g, 0.9 mol) in 200 ml toluene was added p-toluenesulfonicacid monohydrate (0.2 g, cat) and the resulted solution was heated to reflux with water separator. The solution was evaporated under reduced pressure after the completion of the reaction togather the fraction at 96–99 C and got 47.6 g colorless oil. Yield91percent . IR (KBr, cm1): 2984, 2890, 1736, 1370, 1049.
87% With toluene-4-sulfonic acid In benzene for 24 h; Dean-Stark; Reflux A mixture of ethyl acetoacetate (9.72 ml,76.84 mmol), ethylene glycol (7.50 ml, 134.50 mmol) and p-toluenesulfonic acid (15 mg,0.08 mmol) in benzene (125 ml) was heated at reflux under Dean-Stark conditions for24 h. The reaction mixture was allowed to cool, then washed with 5percent NaHC03 solution(1x) and water (2x), dried and concentrated to afford ethyl 3,3-ethylenedioxy-butanoate(11.67 g, 87percent) as a clear, colourless oil. Further purification was not required. 1H NMR(200 MHz, CDCb) o 4.16 (q, 2H, J=7.2 Hz); 3.97 (s, 4H); 2.66 (s, 2H); 1.50 (s, 3H); 1.26(t, 3H, J=7.2 Hz). 13C NMR (100 MHz, CDCI3) o 169.7, 107.9, 65.0, 60.8, 44.5, 24.7,14.4. Uc=o/cm-1 1741.
Reference: [1] Journal of Chemical Research - Part S, 1997, # 1, p. 26 - 27
[2] Journal of Organic Chemistry, 1989, vol. 54, # 15, p. 3625 - 3634
[3] Journal of Catalysis, 2000, vol. 196, # 2, p. 345 - 351
[4] Tetrahedron Letters, 2011, vol. 52, # 51, p. 7004 - 7007
[5] RSC Advances, 2016, vol. 6, # 47, p. 41404 - 41409
[6] Journal of Medicinal Chemistry, 2000, vol. 43, # 15, p. 2946 - 2961
[7] Canadian Journal of Chemistry, 1990, vol. 68, # 1, p. 127 - 152
[8] Tetrahedron, 1992, vol. 48, # 42, p. 9237 - 9250
[9] Synthetic Communications, 1987, vol. 17, # 16, p. 1959 - 1964
[10] Bioorganic and Medicinal Chemistry, 2017, vol. 25, # 8, p. 2387 - 2398
[11] Synlett, 2003, # 12, p. 1793 - 1796
[12] Journal of the Chinese Chemical Society, 2005, vol. 52, # 5, p. 1011 - 1016
[13] Journal of Chemical Crystallography, 2005, vol. 35, # 11, p. 897 - 901
[14] Organic Letters, 2006, vol. 8, # 21, p. 4771 - 4774
[15] Tetrahedron Letters, 2014, vol. 55, # 30, p. 4196 - 4198
[16] Tetrahedron Letters, 2014, vol. 55, # 30, p. 4196 - 4198
[17] Patent: WO2018/53588, 2018, A1, . Location in patent: Paragraph 00104
[18] Tetrahedron, 1984, vol. 40, # 22, p. 4569 - 4578
[19] Chemistry - An Asian Journal, 2011, vol. 6, # 11, p. 3137 - 3151
[20] Synlett, 2001, # 4, p. 523 - 525
[21] Tetrahedron, 1981, vol. 37, p. 1703 - 1710
[22] Tetrahedron, 2006, vol. 62, # 51, p. 12071 - 12083
[23] Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1991, # 12, p. 3333 - 3340
[24] RSC Advances, 2014, vol. 4, # 43, p. 22520 - 22525
[25] Journal of Labelled Compounds and Radiopharmaceuticals, 2007, vol. 50, # 5-6, p. 338 - 341
[26] Chemistry Letters, 1987, p. 2225 - 2226
[27] Journal of Organic Chemistry, 1997, vol. 62, # 7, p. 2123 - 2129
[28] Journal of the American Chemical Society, 2006, vol. 128, # 28, p. 9194 - 9204
[29] Organic Letters, 1999, vol. 1, # 2, p. 225 - 227
[30] Organic Letters, 2007, vol. 9, # 22, p. 4451 - 4454
[31] Molecules, 2010, vol. 15, # 8, p. 5369 - 5377
[32] RSC Advances, 2013, vol. 3, # 27, p. 10795 - 10800
[33] Patent: WO2008/116338, 2008, A2, . Location in patent: Page/Page column 34-35
  • 2
  • [ 141-97-9 ]
  • [ 107-21-1 ]
  • [ 5735-97-7 ]
  • [ 6413-10-1 ]
Reference: [1] Journal of Catalysis, 2000, vol. 196, # 2, p. 345 - 351
  • 3
  • [ 141-97-9 ]
  • [ 6413-10-1 ]
Reference: [1] Chemische Berichte, 1938, vol. 71, p. 1803,1807
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