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[ CAS No. 112-38-9 ] {[proInfo.proName]}

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Chemical Structure| 112-38-9
Chemical Structure| 112-38-9
Structure of 112-38-9 * Storage: {[proInfo.prStorage]}
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Product Details of [ 112-38-9 ]

CAS No. :112-38-9 MDL No. :MFCD00004442
Formula : C11H20O2 Boiling Point : -
Linear Structure Formula :- InChI Key :FRPZMMHWLSIFAZ-UHFFFAOYSA-N
M.W : 184.28 Pubchem ID :5634
Synonyms :
Undecylenic acid

Calculated chemistry of [ 112-38-9 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.73
Num. rotatable bonds : 9
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 56.29
TPSA : 37.3 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) : -4.68 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.62
Log Po/w (XLOGP3) : 3.86
Log Po/w (WLOGP) : 3.38
Log Po/w (MLOGP) : 2.76
Log Po/w (SILICOS-IT) : 3.06
Consensus Log Po/w : 3.13

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.85

Water Solubility

Log S (ESOL) : -2.82
Solubility : 0.279 mg/ml ; 0.00151 mol/l
Class : Soluble
Log S (Ali) : -4.34
Solubility : 0.00842 mg/ml ; 0.0000457 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -2.94
Solubility : 0.212 mg/ml ; 0.00115 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 3.0
Synthetic accessibility : 1.89

Safety of [ 112-38-9 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P273-P305+P351+P338 UN#:N/A
Hazard Statements:H315-H319-H335-H412 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 112-38-9 ]

* 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 [ 112-38-9 ]
  • Downstream synthetic route of [ 112-38-9 ]

[ 112-38-9 ] Synthesis Path-Upstream   1~5

  • 1
  • [ 111-71-7 ]
  • [ 112-38-9 ]
  • [ 141-22-0 ]
  • [ 540-12-5 ]
Reference: [1] Journal of Organic Chemistry, 1983, vol. 48, # 4, p. 464 - 469
[2] Journal of Organic Chemistry, 1983, vol. 48, # 4, p. 464 - 469
  • 2
  • [ 112-38-9 ]
  • [ 7766-50-9 ]
Reference: [1] Organic Letters, 2012, vol. 14, # 18, p. 4842 - 4845,4
  • 3
  • [ 112-38-9 ]
  • [ 2834-05-1 ]
YieldReaction ConditionsOperation in experiment
1.34 kg With hydrogen bromide In toluene at 18℃; for 1 h; Industrial scale The use of a melting point of 23 ° C, a purity of more than 98.5percent 10-undecenoic acid 1kg, raw material ratio of 10-undecenoic acid and toluene mass ratio of 1:3, according to 10-undecenoic acid and The molar ratio of hydrogen bromide is 1:1.20, and hydrogen bromide gas is fed into the bottom of the addition column, and then the feed liquid and hydrogen bromide are continuously added to maintain the ratio.Through the cooling water control reactor reaction temperature at 18 °C, after a reaction for 1 hour,Recovery of toluene by distillation, washing oil phase 2-3 times, and cooling the system to 15 ~ 20 ° C, after sufficient crystallization, vacuum filtration to obtain white crystal 11-bromo undecanoic acid 1.34kg;
Reference: [1] Tetrahedron Letters, 2017, vol. 58, # 12, p. 1190 - 1193
[2] Journal of Organic Chemistry, 1980, vol. 45, # 23, p. 4785 - 4786
[3] Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1993, # 10, p. 1183 - 1190
[4] Bulletin of the Chemical Society of Japan, 1938, vol. 13, p. 334
[5] Journal of the Chemical Society, 1934, p. 439
[6] Patent: US2772302, 1953, ,
[7] Bulletin of the Chemical Society of Japan, 1938, vol. 13, p. 334
[8] Journal of the Chemical Society, 1934, p. 439
[9] Journal of the Chemical Society, 1935, p. 1572,1575
[10] Journal of the American Chemical Society, 1946, vol. 68, p. 1426
[11] Journal of the Chemical Society, 1935, p. 1572,1575
[12] Journal of the American Chemical Society, 1946, vol. 68, p. 1426
[13] Journal of the Chemical Society, 1935, p. 1572,1575
[14] Journal of the American Chemical Society, 1946, vol. 68, p. 1426
[15] Journal of the Chemical Society, 1901, vol. 79, p. 1192
[16] Journal of the American Chemical Society, 1953, vol. 75, p. 2956,2959
[17] Patent: CN103804209, 2016, B, . Location in patent: Paragraph 0031
[18] Patent: CN107445850, 2017, A, . Location in patent: Paragraph 0015; 0016
  • 4
  • [ 112-38-9 ]
  • [ 10035-10-6 ]
  • [ 108-88-3 ]
  • [ 2834-05-1 ]
Reference: [1] Annales de Chimie (Cachan, France), 1948, vol. <12>3, p. 5,55
[2] Journal of the Chemical Society, 1935, p. 1109
[3] Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences, 1947, vol. 225, p. 632[4] Annales de Chimie (Cachan, France), 1948, vol. <12>3, p. 9
[5] Bulletin of the Chemical Society of Japan, 1938, vol. 13, p. 334
[6] Chemistry and Industry (London, United Kingdom), 1937, p. 835
[7] Journal of the Chemical Society, 1934, p. 437,1308
  • 5
  • [ 112-38-9 ]
  • [ 10035-10-6 ]
  • [ 71-43-2 ]
  • [ 2834-05-1 ]
Reference: [1] Annales de Chimie (Cachan, France), 1948, vol. <12>3, p. 5,55
[2] Journal of the Chemical Society, 1935, p. 1109
[3] Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences, 1947, vol. 225, p. 632[4] Annales de Chimie (Cachan, France), 1948, vol. <12>3, p. 9
[5] Bulletin of the Chemical Society of Japan, 1938, vol. 13, p. 334
[6] Chemistry and Industry (London, United Kingdom), 1937, p. 835
[7] Journal of the Chemical Society, 1934, p. 437,1308
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