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[ CAS No. 56219-10-4 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 56219-10-4
Chemical Structure| 56219-10-4
Chemical Structure| 56219-10-4
Structure of 56219-10-4 * Storage: {[proInfo.prStorage]}
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Product Details of [ 56219-10-4 ]

CAS No. :56219-10-4 MDL No. :MFCD00056314
Formula : C18H34O2 Boiling Point : -
Linear Structure Formula :- InChI Key :JELGPLUONQGOHF-KTKRTIGZSA-N
M.W : 282.46 Pubchem ID :6436624
Synonyms :
Ethyl cis-9-hexadecenoate;Palmitoleic Acid ethyl ester
Chemical Name :(Z)-Ethyl hexadec-9-enoate

Calculated chemistry of [ 56219-10-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 20
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.83
Num. rotatable bonds : 15
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 89.45
TPSA : 26.3 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -3.1 cm/s

Lipophilicity

Log Po/w (iLOGP) : 4.51
Log Po/w (XLOGP3) : 6.94
Log Po/w (WLOGP) : 5.81
Log Po/w (MLOGP) : 4.57
Log Po/w (SILICOS-IT) : 6.1
Consensus Log Po/w : 5.58

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.97
Solubility : 0.003 mg/ml ; 0.0000106 mol/l
Class : Moderately soluble
Log S (Ali) : -7.31
Solubility : 0.000014 mg/ml ; 0.0000000495 mol/l
Class : Poorly soluble
Log S (SILICOS-IT) : -5.69
Solubility : 0.000574 mg/ml ; 0.00000203 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 3.11

Safety of [ 56219-10-4 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P301+P312-P302+P352-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 56219-10-4 ]

* 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.

  • Downstream synthetic route of [ 56219-10-4 ]

[ 56219-10-4 ] Synthesis Path-Downstream   1~17

  • 1
  • [ 64-17-5 ]
  • [ 373-49-9 ]
  • [ 56219-10-4 ]
YieldReaction ConditionsOperation in experiment
87% With iodine; for 4h;Inert atmosphere; Reflux; General procedure: In a typical experiment, in a 2-neck round-bottom flask, equipped with a reflux condenser, one equivalent of the corresponding acid or ester was dissolved in the opportune alcohol (0.60mL/mmol), and 2 or 4% of Iodine were added. The solution was let stirring at reflux and monitored by GC until complete conversion. The crude solution was concentrated at reduced pressure and treated with a saturated solution of Na2S2O3. The aqueous phase was then extracted three times with diethyl ether and the reunited organic fractions were washed with deionized water. The solution was dried over sodium sulfate, filtered and concentrated under reduced pressure. The obtained crude was then purified by flash chromatography.
19% With sulfuric acid; for 1.5h;Reflux; A mixture of palmitoleic acid (0.50 g, 1.9 mmol), ethanol (10 mL) andconcentrated sulfuric acid (2 drops) was heated to reflux for 1.5 hours. After cooling, diethylether (10 mL) and 5% w/v aqueous sodium bicarbonate (10 mL) were added to the reactionmixture. The organic layer was separated and washed with 5% w/v aqueous sodium bicarbonate(3 × 10 mL) and dried over sodium sulfate. The solvent was removed under reduced pressure,yielding the crude product, which was purified by distillation to give ethyl palmitoleate as acolourless liquid (0.11 g, 19% yield).
  • 2
  • [ 3433-16-7 ]
  • [ 13423-48-8 ]
  • [ 56219-10-4 ]
YieldReaction ConditionsOperation in experiment
(i) K, HMPT, (ii) /BRN= 1769505/; Multistep reaction;
With sodium hexamethyldisilazane In tetrahydrofuran at -78 - 20℃; for 2h; stereoselective reaction;
  • 4
  • [ 56219-10-4 ]
  • (2E,9Z)-Hexadeca-2,9-dienoic acid ethyl ester [ No CAS ]
YieldReaction ConditionsOperation in experiment
With sodium periodate; diphenyl diselenide; sodium hydrogencarbonate; lithium diisopropyl amide 1) THF, -78 deg C, 2) aq. EtOH; Yield given. Multistep reaction;
  • 5
  • [ 56219-10-4 ]
  • [ 143746-81-0 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: 1) PhSeSePh, LDA, 2) NaIO4, NaHCO3 / 1) THF, -78 deg C, 2) aq. EtOH 2: 88 percent / KOH / aq. ethanol / 9 h / 80 °C
  • 6
  • [ 56219-10-4 ]
  • O-<2-deoxy-2-<(2ZE,9Z)-hexadeca-2,9-dienamido>β-D-glucopyranosyl>-(1-4)-O-(2-acetamido-2-deoxy-D-glucopyranosyl)-(1-4)-O-(2-acetamido-2-deoxy-β-D-glucopyranosyl)(1-4)-2-acetamido-2-deoxy-6-O-sulfo-D-glucopyranose sodium salt [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 4 steps 1: 1) PhSeSePh, LDA, 2) NaIO4, NaHCO3 / 1) THF, -78 deg C, 2) aq. EtOH 2: 88 percent / KOH / aq. ethanol / 9 h / 80 °C 3: oxalyl chloride, pyridine / CH2Cl2 4: 60 percent / NaHCO3 / ethyl acetate; methanol; H2O / 48 h / Ambient temperature
  • 7
  • [ 56219-10-4 ]
  • [ 158980-38-2 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1: 1) PhSeSePh, LDA, 2) NaIO4, NaHCO3 / 1) THF, -78 deg C, 2) aq. EtOH 2: 88 percent / KOH / aq. ethanol / 9 h / 80 °C 3: oxalyl chloride, pyridine / CH2Cl2
  • 8
  • [ 111-71-7 ]
  • [ 56219-10-4 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: (i) NaOEt, (ii) /BRN= 1560236/, (iii) aq. NaOH 2: H2SO4
  • 9
  • ω-carbethoxyoctyl triphenylphosphonium iodide [ No CAS ]
  • [ 56219-10-4 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: (i) NaOEt, (ii) /BRN= 1560236/, (iii) aq. NaOH 2: H2SO4
  • 10
  • [ 111-62-6 ]
  • [ 56219-10-4 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: (i) O3, CH2Cl2, (ii) Ph3P 2: (i) K, HMPT, (ii) /BRN= 1769505/
  • 11
  • [ 56219-10-4 ]
  • [ 58257-63-9 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: aq. NaOH / methanol
  • 12
  • [ 56219-10-4 ]
  • [ 57-10-3 ]
  • C34H66O4 [ No CAS ]
YieldReaction ConditionsOperation in experiment
58.8% With fuming sulphuric acid at 65℃; for 12h; Molecular sieve; Inert atmosphere; 3 Example 3 Was added 40g (140mmol, 1eq) palmitoleic acid ethyl ester, 43g (168mmol, 1.2eq) palmitic acid, 1.7g (2wt%) oleum 250mL three neck round bottom flask, 8g 3A molecular sieve,After the reaction was carried out under nitrogen atmosphere at 65 ° C for 12 h, after cooling to room temperature, 150 g of water and 250 mL of n-hexane were added and the mixture was repeated twice. The combined extracts and spin-dried solvent were purified by column chromatography to obtain 58.8 g(Yield 78%, colorless oily liquid) palmitate-9 (10) -hydroxy-palmitate.
  • 13
  • ethyl 8-cyanooctanoate [ No CAS ]
  • [ 56219-10-4 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: sodium phosphinate / 2 h / 40 °C 2: sodium hexamethyldisilazane / tetrahydrofuran / 2 h / -78 - 20 °C
  • 14
  • [ 29823-21-0 ]
  • [ 56219-10-4 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1: 18 h / 20 °C 2: sodium phosphinate / 2 h / 40 °C 3: sodium hexamethyldisilazane / tetrahydrofuran / 2 h / -78 - 20 °C
  • 15
  • [ 17696-11-6 ]
  • [ 56219-10-4 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 4 steps 1: acetyl chloride / 4 h / 20 °C 2: 18 h / 20 °C 3: sodium phosphinate / 2 h / 40 °C 4: sodium hexamethyldisilazane / tetrahydrofuran / 2 h / -78 - 20 °C
  • 16
  • [ 56219-10-4 ]
  • ethyl 2-[[(Z)-hexadec-9-enoyl]amino]acetate [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1.1: sodium hydroxide; water / 3 h / 20 °C 2.1: 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; benzotriazol-1-ol / N,N-dimethyl-formamide / 1 h / 20 °C 2.2: 18 h
  • 17
  • [ 56219-10-4 ]
  • 2-[[(Z)-hexadec-9-enoyl]amino]acetic acid [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1.1: sodium hydroxide; water / 3 h / 20 °C 2.1: 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; benzotriazol-1-ol / N,N-dimethyl-formamide / 1 h / 20 °C 2.2: 18 h 3.1: sodium hydroxide; water / ethanol / 3 h
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