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[ CAS No. 112-90-3 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
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Chemical Structure| 112-90-3
Chemical Structure| 112-90-3
Structure of 112-90-3 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 112-90-3 ]

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Product Details of [ 112-90-3 ]

CAS No. :112-90-3 MDL No. :MFCD00066507
Formula : C18H37N Boiling Point : -
Linear Structure Formula :CH3(CH2)7(CH)2(CH2)7CH2NH2 InChI Key :QGLWBTPVKHMVHM-KTKRTIGZSA-N
M.W : 267.49 Pubchem ID :5356789
Synonyms :

Calculated chemistry of [ 112-90-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 19
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.89
Num. rotatable bonds : 15
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 90.87
TPSA : 26.02 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -5.54 cm/s

Lipophilicity

Log Po/w (iLOGP) : 4.75
Log Po/w (XLOGP3) : 3.37
Log Po/w (WLOGP) : 5.98
Log Po/w (MLOGP) : 4.79
Log Po/w (SILICOS-IT) : 6.12
Consensus Log Po/w : 5.0

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.63
Solubility : 0.625 mg/ml ; 0.00234 mol/l
Class : Soluble
Log S (Ali) : -3.59
Solubility : 0.068 mg/ml ; 0.000254 mol/l
Class : Soluble
Log S (SILICOS-IT) : -6.07
Solubility : 0.000227 mg/ml ; 0.000000849 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.17

Safety of [ 112-90-3 ]

Signal Word:Danger Class:8
Precautionary Statements:P260-P264-P270-P271-P273-P280-P301+P310-P301+P330+P331-P303+P361+P353-P304+P340+P310-P305+P351+P338+P310-P314-P363-P391-P403+P233-P405-P501 UN#:2735
Hazard Statements:H302-H304-H314-H335-H373-H410 Packing Group:Ⅱ
GHS Pictogram:

Application In Synthesis of [ 112-90-3 ]

* 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 [ 112-90-3 ]

[ 112-90-3 ] Synthesis Path-Downstream   1~4

  • 1
  • [ 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.
  • 2
  • [ 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.
  • 3
  • [ 112-90-3 ]
  • [ 1397-89-3 ]
  • C65H108N2O16 [ No CAS ]
YieldReaction ConditionsOperation in experiment
AmB-OA was synthesized by coupling oleyl amine (OA) to the free carboxyl groups of AmB. The covalent modification of these groups involved four sequential steps: (i) protection of the free amine group with BOC; (ii) activation of the free carboxyl group with (EDC), (iii) conjugation with OA, and (iv) acid treatment (6N HCl) to deprotect the amine group of conjugate (Fig. 1). Briefly, BOC anhydride (100 mul,10 mol ratio) was added to AmB (150 mg, 1 mol ratio) dissolved in DMSO (7 ml) in a round bottom flask and stirred for 8-10 h at room temperature (rt). The reaction was performed in the presence of anhydrous triethylamine as base. To the resultant mixture, EDC(37.34 mg, 1.2 mol ratio) in DMSO (1 ml) was added and allowed to stirat 350 rpm for 18 h at rt. Finally, 52.1 mul, ?70% (1.2 mol ratio), OAdissolved in methanol (1 ml) was added to the above mixture and stirred further for 24 h. The prepared conjugate was precipitated in ice cold ether followed by washing with cold water and separated by centrifugation at 22,000×g for 10 min (the yield was ?90%). The obtained product was further treated with acid (6N HCl, 10 mg/ml) to remove the BOC protection (yield ?80%). The differential solubility of AmB and AmB-OA was employed to separate unreacted AmB from the final product. Purification of the conjugate was performed by repeated washings with water and dried using lyophilization (Jain et al., 2011b).
  • 4
  • [ 112-90-3 ]
  • [ 1397-89-3 ]
  • C66H110N2O16 [ No CAS ]
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