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Chemical Structure| 57-11-4
Chemical Structure| 57-11-4
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Product Details of [ 57-11-4 ]

CAS No. :57-11-4 MDL No. :MFCD00002752
Formula : C18H36O2 Boiling Point : -
Linear Structure Formula :- InChI Key :QIQXTHQIDYTFRH-UHFFFAOYSA-N
M.W : 284.48 Pubchem ID :5281
Synonyms :
Octadecanoic acid;Cetylacetic acid;C18:0 Fatty acid;Isostearic acid

Calculated chemistry of [ 57-11-4 ]

Physicochemical Properties

Num. heavy atoms : 20
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.94
Num. rotatable bonds : 16
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 90.41
TPSA : 37.3 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -2.19 cm/s

Lipophilicity

Log Po/w (iLOGP) : 4.3
Log Po/w (XLOGP3) : 8.23
Log Po/w (WLOGP) : 6.33
Log Po/w (MLOGP) : 4.67
Log Po/w (SILICOS-IT) : 6.13
Consensus Log Po/w : 5.93

Druglikeness

Lipinski : 1.0
Ghose : None
Veber : 1.0
Egan : 1.0
Muegge : 2.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -5.73
Solubility : 0.000526 mg/ml ; 0.00000185 mol/l
Class : Moderately soluble
Log S (Ali) : -8.87
Solubility : 0.00000038 mg/ml ; 0.0000000013 mol/l
Class : Poorly soluble
Log S (SILICOS-IT) : -6.11
Solubility : 0.000219 mg/ml ; 0.000000771 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 2.54

Safety of [ 57-11-4 ]

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 [ 57-11-4 ]

* 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 [ 57-11-4 ]
  • Downstream synthetic route of [ 57-11-4 ]

[ 57-11-4 ] Synthesis Path-Upstream   1~22

  • 1
  • [ 107-15-3 ]
  • [ 57-11-4 ]
  • [ 110-30-5 ]
YieldReaction ConditionsOperation in experiment
94.3%
Stage #1: at 100℃; for 0.166667 h; Inert atmosphere
Stage #2: for 6 h; Inert atmosphere
stearic acid 0.28percent of the composite antioxidant was added to the reaction kettle, and the mixture was slowly heated to 100 ° C after stirring for N2 and 10 min. The stearic acid was completely melted and the 0.20percent composite catalyst with the weight of ethylenediamine and stearic acid was added. Constant temperature reaction for 2 hours, And then slowly heated to 180 ° C, constant temperature reaction for 4 hours to dehydration reaction,The water generated during the reaction is taken out of N2 to stop the reaction, Cooled to 160 ° C discharge.Wherein the molar ratio of stearic acid to ethylenediamine is 1: 0.58; the antioxidant 1076 in the antioxidant,The ratio of the antioxidant DLTDP to the antioxidant T501 was 0.20: 0.36: 1; the composite catalyst was prepared by using the p-toluenesulfonic acid / SAPO-34 supported solid acid catalyst prepared in Example 1 and Example 2 and the phosphoric acid / SiO2-Al2O3 supported solid acid catalyst, the mass ratio of 1: 3.5. The yield of N,N'-ethylenebis(stearamide)
Reference: [1] Patent: CN105777568, 2016, A, . Location in patent: Paragraph 0024; 0025
[2] Industrial and Engineering Chemistry, 1948, vol. 40, p. 1365
[3] Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1976, p. 386 - 389
[4] Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1983, p. 2197 - 2200
[5] Patent: CN105348128, 2016, A, . Location in patent: Paragraph 0015
  • 2
  • [ 57-11-4 ]
  • [ 110-30-5 ]
Reference: [1] Langmuir, 2010, vol. 26, # 23, p. 17890 - 17895
  • 3
  • [ 6780-13-8 ]
  • [ 57-11-4 ]
  • [ 871-79-4 ]
  • [ 110-30-5 ]
Reference: [1] Nippon Kagaku Zasshi, 1948, vol. 69, p. 154,156[2] Chem.Abstr., 1952, p. 3951
  • 4
  • [ 57-11-4 ]
  • [ 3386-33-2 ]
YieldReaction ConditionsOperation in experiment
91% at 150℃; 4-Dimethylaminopyridine Hydrochloride as Catalyst for Phosgene Synthesis
To the reaction bottle, 80 g of stearic acid and 0.008 g of 4-dimethylaminopyridine hydrochloride were added and the mixture was heated to 150 ° C,When the molar ratio of phosgene to stearic acid to phosgene was 1: 6, the phosgene was stopped. Distillation under reduced pressure stearyl chloride, the chemical titration analysis of more than 98percent, the molar yield of 91percent.
Reference: [1] Patent: CN105601502, 2016, A, . Location in patent: Paragraph 0061; 0062; 0063
  • 5
  • [ 57-11-4 ]
  • [ 56-81-5 ]
  • [ 555-43-1 ]
Reference: [1] JAOCS, Journal of the American Oil Chemists' Society, 2000, vol. 77, # 11, p. 1139 - 1145
[2] Journal of Agricultural and Food Chemistry, 2003, vol. 51, # 7, p. 2096 - 2099
[3] Agricultural and Biological Chemistry, 1987, vol. 51, # 8, p. 2153 - 2160
[4] Journal fuer Praktische Chemie (Leipzig), 1933, vol. <2>136, p. 309
[5] Ann.Chim.applic., vol. 25, p. 322[6] Chem. Zentralbl., 1935, vol. 106, # II, p. 3084
[7] Biochemische Zeitschrift, 1926, vol. 177, p. 166[8] Proceedings of the Imperial Academy (Tokyo), vol. 2, p. 343[9] Chem. Zentralbl., 1926, vol. 97, # II, p. 2451
[10] Gazzetta Chimica Italiana, 1912, vol. 42 II, p. 291
[11] Recueil des Travaux Chimiques des Pays-Bas, 1899, vol. 18, p. 193
[12] Industrial and Engineering Chemistry, 1929, vol. 21, p. 953[13] Chem. Zentralbl., 1930, vol. 101, # I, p. 3840
[14] Journal of the Chemical Society, 1934, p. 670[15] Journal of the Chemical Society, 1948, p. 987
[16] Chemistry and Physics of Lipids, 1995, vol. 77, # 2, p. 155 - 171
  • 6
  • [ 638-66-4 ]
  • [ 57-11-4 ]
  • [ 555-43-1 ]
Reference: [1] Ann.d.Physik, 1854, vol. 93, p. 436[2] Jahresbericht ueber die Fortschritte der Chemie und Verwandter Theile Anderer Wissenschaften, 1854, p. 447
[3] Annales de Chimie (Cachan, France), 1854, vol. <3> 41, p. 295[4] Annales de Chimie (Cachan, France), 1856, vol. 46, p. 482
  • 7
  • [ 57-11-4 ]
  • [ 56-81-5 ]
  • [ 555-43-1 ]
  • [ 22610-63-5 ]
  • [ 51063-97-9 ]
  • [ 621-61-4 ]
  • [ 504-40-5 ]
Reference: [1] Magnetic Resonance in Chemistry, 2012, vol. 50, # 6, p. 424 - 428
  • 8
  • [ 504-40-5 ]
  • [ 57-11-4 ]
  • [ 555-43-1 ]
Reference: [1] Z.B., 1903, vol. 44, p. 87
  • 9
  • [ 555-43-1 ]
  • [ 4704-94-3 ]
  • [ 57-11-4 ]
Reference: [1] Journal of Molecular Catalysis B: Enzymatic, 2014, vol. 102, p. 16 - 24
  • 10
  • [ 100-02-7 ]
  • [ 57-11-4 ]
  • [ 14617-86-8 ]
Reference: [1] Bulletin of the Academy of Sciences of the USSR, Division of Chemical Science (English Translation), 1990, vol. 39, # 11, p. 2311 - 2316[2] Izvestiya Akademii Nauk SSSR, Seriya Khimicheskaya, 1990, # 11, p. 2555 - 2560
[3] Comptes Rendus Chimie, 2013, vol. 16, # 3, p. 229 - 238
[4] Journal of Molecular Catalysis B: Enzymatic, 2011, vol. 73, # 1-4, p. 22 - 26
[5] Australian Journal of Chemistry, 1975, vol. 28, p. 1011 - 1015
[6] Journal of Organic Chemistry, 1970, vol. 35, p. 2042 - 2043
[7] Chemische Berichte, 1963, vol. 96, p. 1747 - 1750
[8] Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1988, p. 423 - 432
  • 11
  • [ 7693-46-1 ]
  • [ 57-11-4 ]
  • [ 14617-86-8 ]
Reference: [1] Organometallics, 2017, vol. 36, # 15, p. 2956 - 2964
  • 12
  • [ 57-11-4 ]
  • [ 822-16-2 ]
Reference: [1] Patent: CN106187745, 2016, A, . Location in patent: Paragraph 0040-0046
[2] Physica Status Solidi (A) Applications and Materials Science, 2018, vol. 215, # 1,
  • 13
  • [ 75-75-2 ]
  • [ 1912-32-9 ]
  • [ 123-95-5 ]
  • [ 57-11-4 ]
  • [ 822-16-2 ]
  • [ 2386-57-4 ]
Reference: [1] Patent: US2006/30725, 2006, A1, . Location in patent: Page/Page column 6
  • 14
  • [ 141-53-7 ]
  • [ 57-11-4 ]
  • [ 822-16-2 ]
Reference: [1] Zeitschrift fuer Physikalische Chemie (Leipzig), 1981, vol. 262, # 6, p. 1009 - 1031
  • 15
  • [ 75-75-2 ]
  • [ 1912-32-9 ]
  • [ 123-95-5 ]
  • [ 57-11-4 ]
  • [ 822-16-2 ]
  • [ 2386-57-4 ]
Reference: [1] Patent: US2006/30725, 2006, A1, . Location in patent: Page/Page column 6
  • 16
  • [ 12775-96-1 ]
  • [ 57-11-4 ]
  • [ 660-60-6 ]
Reference: [1] New Journal of Chemistry, 2018, vol. 42, # 18, p. 15127 - 15135
[2] Nature (London, United Kingdom), 1949, vol. 163, p. 441
[3] Nature (London, United Kingdom), [4] Nature (London, United Kingdom), 1949, vol. 164, p. 244 - 245
[5] Nature (London, United Kingdom), [6] Nature (London, United Kingdom), 1950, vol. 165, p. 612 - 613
[7] , Gmelin Handbook: Cu: MVol.B2, 44, page 715 - 717,
[8] Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences, [9] Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences, 1940, vol. 210, p. 533 - 534
[10] Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences, [11] Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences, 1941, vol. 213, p. 837 - 839
[12] , Gmelin Handbook: Cu: MVol.B2, 44, page 715 - 717,
[13] Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences, [14] Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences, 1940, vol. 210, p. 533 - 534
[15] Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences, [16] Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences, 1941, vol. 213, p. 837 - 839
[17] , Gmelin Handbook: Cu: MVol.B2, 44, page 715 - 717,
[18] Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences, [19] Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences, 1940, vol. 210, p. 533 - 534
[20] Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences, [21] Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences, 1941, vol. 213, p. 837 - 839
[22] , Gmelin Handbook: Cu: MVol.B2, 44, page 715 - 717,
[23] Journal of Physical Chemistry, [24] Journal of Physical Chemistry, 1911, vol. 15, p. 97 - 146
[25] Proceedings of the Royal Society of London, Series A: Mathematical, Physical and Engineering Sciences, [26] Proceedings of the Royal Society of London, Series A: Mathematical, Physical and Engineering Sciences, 1947, vol. 191, p. 243 - 252
[27] , Gmelin Handbook: Cu: MVol.B2, 44, page 715 - 717,
  • 17
  • [ 57-11-4 ]
  • [ 660-60-6 ]
Reference: [1] ChemCatChem, 2018, vol. 10, # 17, p. 3914 - 3922
  • 18
  • [ 142-71-2 ]
  • [ 57-11-4 ]
  • [ 660-60-6 ]
Reference: [1] Dalton Transactions, 2014, vol. 43, # 30, p. 11624 - 11636
[2] Journal of Molecular Catalysis A: Chemical, 1998, vol. 136, # 1, p. 1 - 11
[3] Industrial and Engineering Chemistry, [4] Industrial and Engineering Chemistry, 1939, vol. 31, p. 307 - 317
[5] , Gmelin Handbook: Cu: MVol.B2, 44, page 715 - 717,
[6] CrystEngComm, 2013, vol. 15, # 48, p. 10495 - 10499
  • 19
  • [ 57-11-4 ]
  • [ 660-60-6 ]
Reference: [1] Journal of Molecular Catalysis A: Chemical, 2007, vol. 270, # 1-2, p. 289 - 294
[2] Chemical Communications, 2013, vol. 49, # 54, p. 6018 - 6020
  • 20
  • [ 6046-93-1 ]
  • [ 57-11-4 ]
  • [ 660-60-6 ]
Reference: [1] Journal of Raman Spectroscopy, 2014, vol. 45, # 11-12, p. 1197 - 1206
  • 21
  • [ 57-11-4 ]
  • [ 660-60-6 ]
Reference: [1] Industrial and Engineering Chemistry, [2] Industrial and Engineering Chemistry, 1930, vol. 22, p. 646 - 649
[3] , Gmelin Handbook: Cu: MVol.B2, 44, page 715 - 717,
  • 22
  • [ 20427-59-2 ]
  • [ 57-11-4 ]
  • [ 660-60-6 ]
Reference: [1] Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences, [2] Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences, 1938, vol. 207, p. 1097 - 1099
[3] , Gmelin Handbook: Cu: MVol.B2, 44, page 715 - 717,
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