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[ CAS No. 111-20-6 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 111-20-6
Chemical Structure| 111-20-6
Structure of 111-20-6 * Storage: {[proInfo.prStorage]}
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Product Details of [ 111-20-6 ]

CAS No. :111-20-6 MDL No. :MFCD00004440
Formula : C10H18O4 Boiling Point : -
Linear Structure Formula :- InChI Key :CXMXRPHRNRROMY-UHFFFAOYSA-N
M.W : 202.25 Pubchem ID :5192
Synonyms :
Sebacic acid

Calculated chemistry of [ 111-20-6 ]

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.8
Num. rotatable bonds : 9
Num. H-bond acceptors : 4.0
Num. H-bond donors : 2.0
Molar Refractivity : 53.73
TPSA : 74.6 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) : -6.04 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.77
Log Po/w (XLOGP3) : 2.11
Log Po/w (WLOGP) : 2.28
Log Po/w (MLOGP) : 1.55
Log Po/w (SILICOS-IT) : 1.71
Consensus Log Po/w : 1.88

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.83
Solubility : 3.0 mg/ml ; 0.0148 mol/l
Class : Very soluble
Log S (Ali) : -3.31
Solubility : 0.0997 mg/ml ; 0.000493 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.87
Solubility : 2.72 mg/ml ; 0.0135 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 1.67

Safety of [ 111-20-6 ]

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 [ 111-20-6 ]

* 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 [ 111-20-6 ]
  • Downstream synthetic route of [ 111-20-6 ]

[ 111-20-6 ] Synthesis Path-Upstream   1~11

  • 1
  • [ 111-20-6 ]
  • [ 4549-32-0 ]
Reference: [1] Journal of Organic Chemistry, 1965, vol. 30, p. 780 - 784
  • 2
  • [ 56-23-5 ]
  • [ 111-20-6 ]
  • [ 7726-95-6 ]
  • [ 4549-32-0 ]
Reference: [1] Patent: US2176181, 1936, ,
[2] Chemische Berichte, 1941, vol. 74, p. 1567
[3] DRP/DRBP Org.Chem.,
  • 3
  • [ 111-20-6 ]
  • [ 373-44-4 ]
Reference: [1] Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences, 1936, vol. 203, p. 564[2] Accounts of Chemical Research, 1939, vol. <11>12, p. 108
[3] J. Gen. Chem. USSR (Engl. Transl.), 1964, vol. 34, p. 209 - 212[4] Zhurnal Obshchei Khimii, 1964, vol. 34, p. 209 - 213
  • 4
  • [ 111-20-6 ]
  • [ 646-25-3 ]
Reference: [1] Iowa State College Journal of Science, 1940, vol. 15, p. 20[2] Chem. Zentralbl., 1941, vol. 112, # II, p. 1270
[3] J. Gen. Chem. USSR (Engl. Transl.), 1964, vol. 34, p. 209 - 212[4] Zhurnal Obshchei Khimii, 1964, vol. 34, p. 209 - 213
  • 5
  • [ 111-20-6 ]
  • [ 2162-98-3 ]
Reference: [1] Journal of Organic Chemistry, 2014, vol. 79, # 21, p. 10619 - 10623
  • 6
  • [ 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
  • 7
  • [ 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
  • 8
  • [ 693-55-0 ]
  • [ 111-20-6 ]
  • [ 110-40-7 ]
Reference: [1] Chemische Berichte, 1922, vol. 55, p. 2218
  • 9
  • [ 111-20-6 ]
  • [ 75-65-0 ]
  • [ 234081-96-0 ]
Reference: [1] Chemistry and Physics of Lipids, 2002, vol. 119, # 1-2, p. 51 - 68
[2] Chemical Communications, 1999, # 9, p. 823 - 824
  • 10
  • [ 111-20-6 ]
  • [ 100-44-7 ]
  • [ 103-43-5 ]
  • [ 103-40-2 ]
Reference: [1] Tetrahedron, 1989, vol. 45, # 5, p. 1533 - 1536
  • 11
  • [ 2403-88-5 ]
  • [ 111-20-6 ]
  • [ 52829-07-9 ]
Reference: [1] Patent: CN105906550, 2016, A, . Location in patent: Paragraph 0029; 0030; 0031; 0032; 0033
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