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[ CAS No. 111-16-0 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 111-16-0
Chemical Structure| 111-16-0
Chemical Structure| 111-16-0
Structure of 111-16-0 * Storage: {[proInfo.prStorage]}
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Product Details of [ 111-16-0 ]

CAS No. :111-16-0 MDL No. :MFCD00004425
Formula : C7H12O4 Boiling Point : -
Linear Structure Formula :- InChI Key :WLJVNTCWHIRURA-UHFFFAOYSA-N
M.W : 160.17 Pubchem ID :385
Synonyms :
Heptanedioic acid;1,5-Pentanedicarboxylic acid;1,7-Heptanedioic acid
Chemical Name :Heptanedioic acid

Calculated chemistry of [ 111-16-0 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.71
Num. rotatable bonds : 6
Num. H-bond acceptors : 4.0
Num. H-bond donors : 2.0
Molar Refractivity : 39.31
TPSA : 74.6 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.84 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.94
Log Po/w (XLOGP3) : 0.61
Log Po/w (WLOGP) : 1.11
Log Po/w (MLOGP) : 0.6
Log Po/w (SILICOS-IT) : 0.47
Consensus Log Po/w : 0.75

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -0.82
Solubility : 24.2 mg/ml ; 0.151 mol/l
Class : Very soluble
Log S (Ali) : -1.75
Solubility : 2.84 mg/ml ; 0.0178 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.64
Solubility : 36.7 mg/ml ; 0.229 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.37

Safety of [ 111-16-0 ]

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 [ 111-16-0 ]

* 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 [ 111-16-0 ]
  • Downstream synthetic route of [ 111-16-0 ]

[ 111-16-0 ] Synthesis Path-Upstream   1~7

  • 1
  • [ 111-16-0 ]
  • [ 10160-24-4 ]
Reference: [1] Patent: CN107417496, 2017, A,
  • 2
  • [ 111-16-0 ]
  • [ 4549-31-9 ]
Reference: [1] Monatshefte fuer Chemie, 1927, vol. 48, p. 735[2] Organic Syntheses, 1931, vol. 11, p. 43
  • 3
  • [ 111-16-0 ]
  • [ 2050-20-6 ]
  • [ 33018-91-6 ]
Reference: [1] Journal of the American Chemical Society, 1948, vol. 70, p. 304
[2] Bulletin de la Societe Chimique de France, 1929, vol. <4> 45, p. 841
  • 4
  • [ 111-16-0 ]
  • [ 33018-91-6 ]
Reference: [1] Patent: US2014/256775, 2014, A1,
  • 5
  • [ 111-16-0 ]
  • [ 64-17-5 ]
  • [ 33018-91-6 ]
Reference: [1] Bulletin de la Societe Chimique de France, 1910, vol. <4>7, p. 219
  • 6
  • [ 1732-09-8 ]
  • [ 111-16-0 ]
  • [ 505-48-6 ]
  • [ 3946-32-5 ]
YieldReaction ConditionsOperation in experiment
88.58%Chromat. With Amberlyst 35 In water; acetic acid at 95℃; for 20 h; Inert atmosphere Example 5: Saponification of dimethyl suberate to yield suberic acid To a 250 mL round bottom flask equipped with a stir bar, heating mantle, temperature probe, and short path distillation head was added crude dimethyl suberate (1.15 g), Amberlyst 35 (0.2 g, pre-washed with methanol), acetic acid (10 mL), and DI water (2 mL). The reaction was heated to 95 °C for 20 hours with a gentle stream of nitrogen (0.05 SCFH) passing through the headspace. GC analysis showed high conversion of dimethyl suberate to suberic acid as shown in Table 6.Table 6 - GC analysis of crude reaction mixture[0093] The product solution was cooled and filtered to remove catalyst using a syringe filter (0.45 u, polypropylene). The clear product solution was loaded to a 250 mL round bottom flask equipped with a stir bar, heating mantle, temperature probe, and short path distillation head. The acetic acid was distilled out under atmospheric pressure to leave an oily residue. To the residue was added DI water (10 mL). The water was distilled out to leave about 4 mL of solution which was allowed to gradually cool to room temperature with the stirring off. Upon cooling, white crystals were evident. The solid was isolated by filtration and washed with DI water (4 mL). The solids were dried at 100 °C to yield 0.41 g of white crystalline product. A sample of the product was dissolved in acetone for GC analysis and results are shown in Table 7.
Reference: [1] Patent: WO2014/150384, 2014, A1, . Location in patent: Paragraph 0091; 0092; 0093
  • 7
  • [ 111-16-0 ]
  • [ 75-65-0 ]
  • [ 1469894-57-2 ]
YieldReaction ConditionsOperation in experiment
19% With dmap; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride In dichloromethane at 20℃; for 18 h; Pimelic acid (1.56 mL, 12.5 mmol), 2-methyl-2-propanol (14.9 mL, 156.3 mmol), EDCI (2.4 g, 12.5 mmol) and DMAP (1.53 g, 12.5 mmol) were dissolved in DCM (15 mL). The reaction was stirred at r.t. for 18 hours. The reaction mixture was diluted with ether (60 mL) and washed with 0.01 N aqueous HCI and water. The organic phase was then dried over MgS04 and the solvent was removed in vacuo. The crude product was purified by column chromatography using 1 :1 EtOAc:PE to give 7-(te if-butoxy)-7-oxoheptanoic acid (0.52 g, 2.42 mmol, 19percent) as a colourless oil. 1H NMR (400 MHz, DMSO-d6) δ ppm 12.42 (br s, 1 H), 2.18 (q, J = 7.4 Hz, 4H), 1.54-1.43 (m, 4H), 1.40 (s, 9H), 1.32-1.22 (m, 2H)
Reference: [1] Patent: WO2017/212329, 2017, A1, . Location in patent: Page/Page column 29; 81
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