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[ CAS No. 110-40-7 ] {[proInfo.proName]}

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Chemical Structure| 110-40-7
Chemical Structure| 110-40-7
Structure of 110-40-7 * Storage: {[proInfo.prStorage]}
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Product Details of [ 110-40-7 ]

CAS No. :110-40-7 MDL No. :MFCD00009219
Formula : C14H26O4 Boiling Point : -
Linear Structure Formula :- InChI Key :ONKUXPIBXRRIDU-UHFFFAOYSA-N
M.W : 258.35 Pubchem ID :8049
Synonyms :
Diethyl sebacate

Calculated chemistry of [ 110-40-7 ]

Physicochemical Properties

Num. heavy atoms : 18
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.86
Num. rotatable bonds : 13
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 71.98
TPSA : 52.6 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) : -5.36 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.48
Log Po/w (XLOGP3) : 3.55
Log Po/w (WLOGP) : 3.23
Log Po/w (MLOGP) : 2.66
Log Po/w (SILICOS-IT) : 3.72
Consensus Log Po/w : 3.33

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.82
Solubility : 0.391 mg/ml ; 0.00151 mol/l
Class : Soluble
Log S (Ali) : -4.34
Solubility : 0.0118 mg/ml ; 0.0000457 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -4.08
Solubility : 0.0212 mg/ml ; 0.0000822 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 2.35

Safety of [ 110-40-7 ]

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 [ 110-40-7 ]

* 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 [ 110-40-7 ]
  • Downstream synthetic route of [ 110-40-7 ]

[ 110-40-7 ] Synthesis Path-Upstream   1~8

  • 1
  • [ 110-40-7 ]
  • [ 4101-68-2 ]
Reference: [1] Journal of the American Chemical Society, 1930, vol. 52, p. 5281
  • 2
  • [ 110-40-7 ]
  • [ 2162-98-3 ]
Reference: [1] Russian Journal of Bioorganic Chemistry, 2002, vol. 28, # 1, p. 62 - 64
  • 3
  • [ 111-20-6 ]
  • [ 64-17-5 ]
  • [ 110-40-7 ]
Reference: [1] Organic and Biomolecular Chemistry, 2011, vol. 9, # 5, p. 1491 - 1507
[2] Science China Chemistry, 2010, vol. 53, # 12, p. 2452 - 2460
[3] Central European Journal of Chemistry, 2012, vol. 10, # 5, p. 1640 - 1646,7
[4] Journal of Organic Chemistry, 1983, vol. 48, # 18, p. 3106 - 3108
[5] Bulletin de la Societe Chimique de France, 1937, vol. <5> 4, p. 1667
[6] Scientific Papers of the Institute of Physical and Chemical Research (Japan), 1931, vol. 16, p. 15[7] Chem. Zentralbl., 1931, vol. 102, # II, p. 1694
[8] Journal of the Chemical Society, 1948, p. 631
[9] Bl. Inst. phys. chem. Res., 1943, vol. 22, p. 480[10] Chem.Abstr., 1948, p. 1205
[11] Bulletin de la Societe Chimique de France, 1937, vol. <5> 4, p. 1667
[12] Journal of Pharmacy and Pharmacology, 1950, vol. 2, p. 229
[13] Journal of the Chemical Society, 1884, vol. 45, p. 490[14] Journal fuer Praktische Chemie (Leipzig), 1885, vol. <2>32, p. 537
[15] Bulletin de la Societe Chimique de France, 1961, p. 1341 - 1344
[16] Patent: US2013/303796, 2013, A1, . Location in patent: Paragraph 0030; 0034
[17] Green Chemistry, 2016, vol. 18, # 7, p. 2193 - 2200
  • 4
  • [ 111-20-6 ]
  • [ 64-17-5 ]
  • [ 693-55-0 ]
  • [ 110-40-7 ]
Reference: [1] Langmuir, 2012, vol. 28, # 11, p. 4955 - 4964
[2] Journal of the Chemical Society, 1876, vol. 29, p. 315[3] Jahresbericht ueber die Fortschritte der Chemie und Verwandter Theile Anderer Wissenschaften, 1876, p. 576
  • 5
  • [ 64-17-5 ]
  • [ 692-86-4 ]
  • [ 110-40-7 ]
Reference: [1] Canadian Journal of Chemistry, 1962, vol. 40, p. 1189 - 1195
[2] Canadian Journal of Chemistry, 1965, vol. 43, p. 319 - 327
  • 6
  • [ 626-86-8 ]
  • [ 110-40-7 ]
Reference: [1] Helvetica Chimica Acta, 1935, vol. 18, p. 449
[2] Kanazawa Daigaku Yakugakubu Kenkyu Nempo, 1952, vol. 2, p. 30,35[3] Chem.Abstr., 1955, p. 1565
[4] Aromatics Japan, 1949, # 8, p. 18,20[5] Chem.Abstr., 1950, p. 5828
  • 7
  • [ 693-55-0 ]
  • [ 111-20-6 ]
  • [ 110-40-7 ]
Reference: [1] Chemische Berichte, 1922, vol. 55, p. 2218
  • 8
  • [ 42367-85-1 ]
  • [ 539-82-2 ]
  • [ 1968-40-7 ]
  • [ 141-28-6 ]
  • [ 110-40-7 ]
Reference: [1] Helvetica Chimica Acta, 1935, vol. 18, p. 449
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