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[ CAS No. 112-80-1 ] {[proInfo.proName]}

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Chemical Structure| 112-80-1
Chemical Structure| 112-80-1
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Quality Control of [ 112-80-1 ]

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Product Details of [ 112-80-1 ]

CAS No. :112-80-1 MDL No. :MFCD00064242
Formula : C18H34O2 Boiling Point : -
Linear Structure Formula :C8H17CHCH(CH2)7COOH InChI Key :ZQPPMHVWECSIRJ-KTKRTIGZSA-N
M.W : 282.46 Pubchem ID :445639
Synonyms :
9-cis-Octadecenoic acid;9Z-Octadecenoic acid;D 100;C18:1 (cis-9) Fatty acid;Octadecenoic acid (cis-9);Elaidoic acid;9-Octadecenoic Acid;Oleate
Chemical Name :(9Z)-9-Octadecenoic acid

Calculated chemistry of [ 112-80-1 ]      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 : 1.0
Molar Refractivity : 89.94
TPSA : 37.3 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -2.6 cm/s

Lipophilicity

Log Po/w (iLOGP) : 4.27
Log Po/w (XLOGP3) : 7.64
Log Po/w (WLOGP) : 6.11
Log Po/w (MLOGP) : 4.57
Log Po/w (SILICOS-IT) : 5.95
Consensus Log Po/w : 5.71

Druglikeness

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

Water Solubility

Log S (ESOL) : -5.41
Solubility : 0.00109 mg/ml ; 0.00000385 mol/l
Class : Moderately soluble
Log S (Ali) : -8.26
Solubility : 0.00000154 mg/ml ; 0.0000000055 mol/l
Class : Poorly soluble
Log S (SILICOS-IT) : -5.39
Solubility : 0.00114 mg/ml ; 0.00000404 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 3.07

Safety of [ 112-80-1 ]

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

Application In Synthesis of [ 112-80-1 ]

* 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 [ 112-80-1 ]

[ 112-80-1 ] Synthesis Path-Downstream   1~11

  • 2
  • [ 112-80-1 ]
  • [ 623-57-4 ]
  • [ 127512-29-2 ]
YieldReaction ConditionsOperation in experiment
88.9% 2.41 kg of Nu,Nu'-carbonyldiimidazole is dissolved at room temperature in 6.33 kg of dry acetonitrile. The resultant solution is heated to 25°C. Then 4.0 kg of oleic acid is pumped into the solution over a period of 60 minutes while the reaction temperature is regulated below 35°C by the variation of the addition speed (formation of carbon dioxide gas). After the addition is completed the reaction solution is stirred for additional 90 minutes at 30°C (gas evolution ended). Then 11 g of 1 ,8-diazabicyclo[5.4.0]undec-7-ene is added followed by a solution of 0.83 kg of racemic (R,S)-3-(dimethylamino)- 1 ,2-propanediol in 0.37 kg of dry acetonitrile. Stirring at 30°C is continued for 21 hours. The resultant emulsion is cooled to 25°C and stirring is stopped. Two layers appear. The lower layer is isolated, degassed at 1 mbar/25°C for 200 minutes and finally diluted with 11.7 kg n-heptane. To the solution is added 1.21 kg of basic aluminium oxide and the suspension is stirred for 3 hours at 0°C. The suspension is filtered and the filter residue is washed with 1.5 kg of n-heptane previously cooled down to 0°C. The combined filtrates are homogenized to yield 15.9 kg solution of 4.08 kg pure (2R,S)-DODAP in n-heptane (lot no. MBA-116, assay: 25.7percent, yield:88.9percent).
11.12 g With dmap; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; In chloroform; at 20 - 30℃; for 1h; <strong>[623-57-4]3-(dimethylamino)-1,2-propanediol</strong> 2.00 g (16.78 mmol, manufactured by Tokyo Chemical Industry Co., Ltd.), Oleic acid 9.48 g (33.56 mmol, Nisshin Oil Co., Ltd. "EXTRA OLEIN 99"), 4-dimethylaminopyridine 0.41 g (3.36 mmol, product of Koei Chemical Industry Co., Ltd.) was dissolved in 120 g of chloroform. There, 1-ethyl-3- (3-dimethylaminopropyl) carbodiimide hydrochloride 7.72 g (40.27 mmol, product of Tokyo Chemical Industry Co., Ltd.) And the mixture was stirred at 20 to 30 ° C. After 1 hour, it was washed with 120 g of ion exchange water and 120 g of 25 wtpercent saline, and 3.0 g of anhydrous magnesium sulfate was added to the organic layer and stirred. The magnesium sulfate was filtered off, The filtrate was desolvated with an evaporator to obtain DODAP (yield: 11.12 g, 17.16 mmol).
  • 3
  • aqueous sodium chloride [ No CAS ]
  • [ 79-37-8 ]
  • [ 112-80-1 ]
  • [ 623-57-4 ]
  • rac-1,2-dioleoyl-3-N,N-dimethylaminopropane [ No CAS ]
YieldReaction ConditionsOperation in experiment
0.92 g (84%) With pyridine; In methanol; diethyl ether; hexane; water; benzene; A. Synthesis of +-1,2-dioleoyl-3-N,N-dimethylamino-propane (AL-1). This compound was prepared by the method of Leventis et al. (Biochim. Biophys. Acta 1029:124-132, 1990). Three ml (35 mmol) of oxalyl chloride was added to 1.0 g (3.5 mmol) oleic acid dissolved in 10 ml benzene and stirred at room temperature for 1 h. After removal of solvent and excess oxalyl chloride under vacuum, the acid chloride was dissolved in 5 ml diethyl ether, and a further 5 ml of ether containing 0.20 g (1.7 mmol) of 3-N,N-dimethylamino-1,2-propanediol and 0.15 g pyridine was added. The resulting mixture was stirred at room temperature for 30 minutes before quenching with 1 ml methanol and removing solvents under vacuum. The crude product was dissolved in 50 ml hexane and washed with 2*25 ml 0.1M potassium hydroxide in methanol/water (1:1) followed by 25 ml 0.1M aqueous sodium chloride. Drying over anhydrous sodium sulphate and removal of hexane under vacuum gave a slightly yellow oil. Column chromatography on silica gel (70-230 mesh), eluding with ethyl acetate, gave 0.92 g (84percent) of pure product (TLC, Rf =0.5).
  • 4
  • [ 112-80-1 ]
  • [ 7768-28-7 ]
  • [ 1037077-56-7 ]
  • 5
  • [ 112-80-1 ]
  • [ 623-57-4 ]
  • [ 1352945-51-7 ]
  • 8
  • [ 112-80-1 ]
  • [ 125414-41-7 ]
  • C44H81NO6 [ No CAS ]
YieldReaction ConditionsOperation in experiment
59.7% General procedure: To the solution of oleic acid (3.75 g, 13.2 mmol) and 4-dimethylaminopyridine(DMAP) (270 mg) in CH2Cl2 at 0 C,N,N0-Dicyclohexylcarbodiimide (DCC) (2.75 g, 13.3 mmol) inCH2Cl2 were added dropwise. After 30 min, compound 3a (or 5a,or 6a) (11 mmol) was added, then the mixture was left for stirringat room temperature overnight. The reacting solution was cooledto 0 C, and the formed precipitate was filtered off. The filtratewas evaporated to give the residue, which was purified by silicagel column chromatography (PE/EA = 3/1, v/v) to give compound3b (or 5b, 6b).
  • 9
  • [ 112-90-3 ]
  • [ 112-80-1 ]
  • [ 125238-99-5 ]
  • [ 207857-15-6 ]
  • N-(4-guanidino-1-oxo-1-(octadecylamino)butan-2-yl)octadec-9-enamide [ No CAS ]
YieldReaction ConditionsOperation in experiment
3.2 g Example 20 Preparation of C18(oleic)-norArg-C18 N-(4-guanidino-1-oxo-1-(octadecylamino)butan-2-yl)octadec-9-enamide (0607) Fmoc-Dab(Boc)-resin. To 5 g of 2-chlorotrityl chloride resin with 1.3 mmol/g substitution (Novabiochem, 01-64-0114) in 50 ml of dry DCM in 60 ml reaction vessel for solid phase synthesis, 5.726 g (13 mmol, 2 eq) of Fmoc-Dab(Boc)-OH (Mw=440.5, (Fmoc-(N-gamma-Boc)-L-alpha,gamma-diaminobutyric acid, AnaSpec, 28246) and 2.26 ml (13 mmol, 2.0 eq) of DIPEA (Aldrich, Mw=129.2, d=0.74) were added. (0608) Dab(Boc)-resin. After 3 hrs the resin was washed 3× with DCM/MeOH/DIPEA (17:2:1), 3×DCM, 2×DMF, 3×DCM and Fmoc group was deprotected with 50 ml of 20percent piperidine/DMF twice for 15 min. (0609) C18:1-Dab(Boc)-resin. After Fmoc deprotection the resin was washed with 3×DCM, 2×MeOH and 3×DCM and for the coupling reaction 3.7 g (13 mmol) of oleic acid (Sigma, Mw=282.47, d=0.891), 5.37 g (13 mmol) of HCTU (Mw=413.7) and 2.62 ml (13 mmol) of DIPEA (Mw=129.2, d=0.74) in 50 ml of DMF were added. (0610) After 1 hr of reaction the resin was washed with 3×DCM, 2×MeOH and 3×DCM and progress of reaction was checked by Kaiser test which was negative (no free amine groups present). (0611) C18:1-Dab(Boc)-OH (Mw=566.56) was cleaved from the resin by 1percent TFA/DCM (5×50 ml for 2 min was filtered to flask with 2 ml 10percent pyridine/MeOH) and solvent was evaporated. (0612) C18:1-Dab(Boc)-C18:1 (Mw=734.95). Second coupling was carried out in solution. To the oily residue from the previous reaction, 3.725 g (9.75 mmol) of oleyl amine (Sigma, Mw=267.49, 70percent), 4.033 g (9.75 mmol) of HCTU (Mw=413.7) and 1.69 ml (9.75 mmol) of DIPEA (Mw=129.2, d=0.74) in 50 ml of DMF were added. After 4 hr 100 ml of AcOEt was added and organic layer was washed in separatory funnel with 3×0.5 M HCl, 3×10percent NaCO3 and 3×NaCl. AcOEt layer was dried with anhydrous MgSO4 and evaporated. (0613) C18:1-Dab-C18 (Mw=635.9). To the oily residue from the previous reaction, 100 ml of 80percent TFA/DCM 2.5percent TIS was added and after 20 min solvent was evaporated. (0614) C18:1-norArg(diBoc)-C18:1 (Mw=874.13). The residue was dissolved in 50 ml of DCM and pH was adjusted to 9 with TEA. 2.348 g (6 mM, 1 eq) of 1,3-Di-Boc-2-(trifluoromethylsulfonyl)guanidine (Mw=391.36, Aldrich 15033) was added and after 4 hrs DCM was evaporated. (0615) C18:1-norArg-C18:1 (Mw=674.1) To the oily residue from the previous reaction 100 ml of 95percent TFA/DCM 2.5percent TIS was added and after 3 hrs solvent was evaporated. Crude product was purified on TELEDYNE Isco CombiFlash Rf instrument using 48 g normal phase silica gel column, 100percent DCM for 3 CV (column volume) and 0-20percent MeOH for 10 CV, detection 214 nm, flow 45 ml/min. DCM/MeOH was evaporated and residue was precipitated by 0.1M HCl. Yield: 3.2 g.
  • 10
  • [ 112-90-3 ]
  • [ 112-80-1 ]
  • [ 125238-99-5 ]
  • [ 207857-15-6 ]
  • N-(4-guanidino-1-((Z)-octadec-9-en-1-ylamino)-1-oxobutan-2-yl)oleamide [ No CAS ]
YieldReaction ConditionsOperation in experiment
C18:1-norArg-C18:1 was synthesized as follows. Fmoc-N gamma-Boc-L-2,3-diaminobutyric acid was dissolved in dichloromethane (DCM), 2eq of diisopropylethyl amine (DIPEA) and the resulting solution was added to 2-chlorotrityl choride resin. After one hour, the resin was washed with DCM and Fmoc group was removed by treatment with 20percent piperidine in DMF yielding the free alpha-amine. Oleic acid was preactivated with 2-(6-Chloro-1H-benzotriazole-1-yl)-1,1,3,3-tetramethylaminium hexafluorophosphate (HCTU) and 2 equivalents of DIPEA and added to the resin and the reaction was deemed complete by negative Kaiser test. The lipidated compound was cleaved from the resin by multiple treatments with 1percent trifluoroacetic acid (TFA) in dichloromethane followed by evaporation under reduced pressure yielding free carboxylate intermediate. The second alkyl chain was attached by preactivating the free carboxyl group with (1-Ethyl-3-(3-dimethyllaminopropyl)-carbodiimide hydrochloride) (EDC) and N-Hydroxybenzotriazole (HOBt) in a 1:1 mixture of DMF and DCM for 10 minutes followed by addition of oleyl amine in same solvent and subsequent stirring for 30 minutes. Crude compound was purified by flash chromatography (Hexane/AcOEt gradient). The pure dialkylated intermediate was dissolved in 1M HCl/ethyl acetate solution and the Boc group was removed within one hour followed by removal of the solvent under reduced pressure. The resulting white solid was taken up in DCM to which was added TEA facilitate dissolution followed by treatment with 1, 3 Di-Boc-2-(trifluoromethylsulfonyl) guanidine for one hour. Upon completion of the reaction DCM was washed with 2 M sodium bisulfate, saturated sodium bicarbonate and dried over MgSO4 and removed under reduced pressure. The resulting residue was dissolved in absolute ethanol and two Boc groups were removed by adding dissolved compound drop wise to 12N HCl. Final product precipitated during reaction and was crystallized from EtOH.
  • 11
  • [ 112-80-1 ]
  • [ 91-20-3 ]
  • [ 187737-37-7 ]
  • [ 7373-13-9 ]
  • [ 74-85-1 ]
  • [ 112-61-8 ]
  • [ 95-47-6 ]
  • [ 611-14-3 ]
  • [ 106-42-3 ]
  • [ 100-41-4 ]
  • [ 62185-21-1 ]
  • [ 90-12-0 ]
  • [ 108-88-3 ]
YieldReaction ConditionsOperation in experiment
With mesoporous ZSM-5 zeolite with pore size of about 16nm; at 550℃;Catalytic behavior; General procedure: Catalytic performance of catalysts was evaluated by catalytic cracking of ethanol and oleic acid in a fixed-bed quartz tube reactor(inner diameter: 20 mm; length: 380 mm). As a typical run, the catalyst(0.5 g) was loaded into reactor, and heated to a desired temperature inN2 stream (the flow rate: 40 mL/min). The feedstock (0.87 g) was then injected into the reactor by a syringe pump. After flowing out from the reactor, the reaction products were cooled. Liquid products were weighed and analyzed by GC-MS (QP5000, Shimadzu, Japan) equipped with a DB-WAX fused silica capillary column (30m×0.25mm×0.25 mum). The gaseous product was collected with a gas collecting bag,and analyzed by GC referring to the method as described in our previous study
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