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[ CAS No. 2016-57-1 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
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Chemical Structure| 2016-57-1
Chemical Structure| 2016-57-1
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Quality Control of [ 2016-57-1 ]

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Product Details of [ 2016-57-1 ]

CAS No. :2016-57-1 MDL No. :MFCD00008149
Formula : C10H23N Boiling Point : -
Linear Structure Formula :- InChI Key :MHZGKXUYDGKKIU-UHFFFAOYSA-N
M.W : 157.30 Pubchem ID :8916
Synonyms :

Calculated chemistry of [ 2016-57-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 8
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 52.89
TPSA : 26.02 ?2

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) : -7.28 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.97
Log Po/w (XLOGP3) : -0.03
Log Po/w (WLOGP) : 3.09
Log Po/w (MLOGP) : 2.84
Log Po/w (SILICOS-IT) : 2.78
Consensus Log Po/w : 2.33

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -0.27
Solubility : 84.8 mg/ml ; 0.539 mol/l
Class : Very soluble
Log S (Ali) : -0.07
Solubility : 135.0 mg/ml ; 0.858 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -3.54
Solubility : 0.0456 mg/ml ; 0.00029 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 1.43

Safety of [ 2016-57-1 ]

Signal Word:Danger Class:8,6.1
Precautionary Statements:P273-P280-P301+P310-P305+P351+P338-P310 UN#:2922
Hazard Statements:H301+H311-H314-H400 Packing Group:Ⅲ
GHS Pictogram:

Application In Synthesis of [ 2016-57-1 ]

* 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 [ 2016-57-1 ]

[ 2016-57-1 ] Synthesis Path-Downstream   1~10

  • 1
  • [ 2016-57-1 ]
  • [ 6492-86-0 ]
  • [ 654675-79-3 ]
  • 2
  • [ 2016-57-1 ]
  • [ 57-92-1 ]
  • [ 56222-69-6 ]
  • 3
  • [ 2016-57-1 ]
  • [ 34374-88-4 ]
  • 2,4-Bis-[(E)-decyliminomethyl]-6-[(Z)-decyliminomethyl]-benzene-1,3,5-triol [ No CAS ]
  • 4
  • [ 2016-57-1 ]
  • [ 546-43-0 ]
  • [ 1245719-09-8 ]
  • 5
  • [ 2016-57-1 ]
  • [ 63547-24-0 ]
  • [ 1410075-15-8 ]
  • 6
  • [ 2016-57-1 ]
  • [ 19064-24-5 ]
  • [ 1423875-66-4 ]
YieldReaction ConditionsOperation in experiment
81.1% With potassium carbonate; In N,N-dimethyl acetamide; toluene; at 125℃; for 17h;Dean-Stark; General procedure: The preparation of compound A7 is provided as a representative synthesis procedure of these compounds. (0012) Heptylamine (1.3186 g, 0.0114 mol) and 2,4-DFNB, (0.9262 g, 0.0058 mol) were weighed into separate vials. Potassium carbonate (3.03 g, 0.022 mol, 50% excess) was transferred to a 100 mL three-necked round-bottomed flask fitted with a magnetic stir bar, nitrogen inlet, thermometer, and a Dean-Stark trap fitted with a condenser. Each glass vial used for weighing starting materials was rinsed with DMAC (5 mL) and the washings were transferred to the reaction vessel to ensure full transfer of any residual reagents. Next, an additional 4 mL of DMAC was added to the reaction vessel, followed by 15 mL of toluene. An initial exotherm of 5 C was observed upon the dissolution of the starting materials, rendering the reaction mixture bright yellow in color. The reaction vessel was heated by an external temperature-controlled oil bath (with mild stirring) for 17 h at 125 C. At the completion of the reaction, the vessel was cooled, the reaction mixture was diluted with dichloromethane, and then filtered through celite to remove all salts. The filtrate was evaporated at reduced pressure to yield a crude product that was subsequently dissolved in dichloromethane and washed with water. The organic layer was dried over anhydrous magnesium sulfate and filtered. The filtrate was evaporated at reduced pressure, and the resulting solid was further purified via recrystallization in absolute ethanol to yield yellow needles. Spectroscopic data for the secondary amines are supplied as Supplementary data.
  • 7
  • [ 2016-57-1 ]
  • [ 3543-75-7 ]
  • [ 1609623-14-4 ]
YieldReaction ConditionsOperation in experiment
100% With N-ethyl-N,N-diisopropylamine; HATU; In N,N-dimethyl-formamide; at 2.7 - 10℃; for 1.5h;Inert atmosphere; 4-{5-[Bis-(2-chloro-ethyl)-amino]-l-methyl-lH-benzoimidazol-2-yl}-N-decyl-butyramide (<strong>[3543-75-7]bendamustine</strong> do amide): A 250 mL three neck round bottom flask equipped with a stir bar, thermocouple, cooling bath, 60 mL pressure equalizing dropping funnel and nitrogen in/outlet was charged with 10.0 g (25.3 mmol) of <strong>[3543-75-7]<strong>[3543-75-7]bendamustine</strong> hydrochloride</strong>, 10.6 g (27.8 mmol) of HATU and 100 mL of Nu,Nu-dimethylfomramide (DMF). To this stirred yellow solution was added 4.41 mL (3.27 g, 25.3 mmol) of Nu,Nu-diisopropylethyelamine (DIPEA). An exotherm to 27.1C was noted and the solution became a darker yellow. The reaction was cooled to 6.6C where a solution of 6.2 mL (4.59 g, 35.5 mmol) of DIPEA, 5.11 mL (4.1 g, 25.6 mmol) of decyl amine in 20 mL of DMF was added drop-wise over 13 min at 2.7-7.6C. Once addition was complete the reaction was allowed to stir at <10C for 1.5 hours at which time an in process analysis indicated the reaction was complete. The batch was quenched onto 200 mL of DI water and extracted with ethyl acetate (2 X 175 mL). The organic phases were combined, washed with 10% sodium hydrogen phosphate (I X 200 mL), 8% aqueous sodium bicarbonate (I X 200 mL) and brine (I X 200 mL) before concentrating to dryness in vacuo to give a sticky white solid. This solid was triturated with heptanes (75 mL) and became a flowable solid which was isolated by vacuum filtration. The wetcake was dried in a vacuum oven at 25C overnight to yield 13.33 g (25.3 mmol, 100%) of the desired product as a white solid with an HPLC purity of 98.0 lA^o.1 NMR (400 MHz, DMSO-d6) delta 7.72 (s, b, 1H), 7.33 (d, J= 8.76 Hz, 1H), 6.91 (d, J = 2.28 Hz, 1H), 6.80 (dd, J= 2.36, 8.8 Hz), 3.7 (s, 8H), 3.66 (s, 3H), 3.01 (q, J= 6.8, 12.68, 2H), 2.79 (t, J= 7.44 Hz, 2H), 2.18 (t, J= 7.36 Hz, 2H), 1.95 (m, 2H), 1.36 (m, 2H), 1.22 (s, b, 14), 0.84 (t, J= 6.68 Hz, 3H).
  • 8
  • [ 2016-57-1 ]
  • [ 16499-62-0 ]
  • N-decyl-7-fluoroquinazolin-4-amine [ No CAS ]
YieldReaction ConditionsOperation in experiment
With triethylamine; In isopropyl alcohol; for 6h;Reflux; A mixture of 1-decylamine (1.2 mL, 6.0 mmol), <strong>[16499-62-0]4-chloro-7-fluoroquinazoline</strong> (1.1 g, 6.0 mmol), and TEA (1.3 mL, 9.3 mmol) in 10 mL of IPA was heated at reflux for 6 hr. Then, the volatile components were evaporated, and the residue was partitioned between DCM (400, 300 mL) and 5% Na2C03 (400 mL). The organic phases were dried over anhydrous Na2S04, filtered through a pad of silica gel, washing with 10% MeOH/DCM, and concentrated. The product was crystallized from EA/Hex.
  • 9
  • [ 2016-57-1 ]
  • [ 1426827-79-3 ]
  • N-[(1R,8S,9S)-bicyclo[6.1.0]non-4-yn-9-ylmethyloxycarbonyl]-1-aminodecane [ No CAS ]
YieldReaction ConditionsOperation in experiment
87% With triethylamine; In dichloromethane; at 20℃; for 18h;Inert atmosphere; Darkness; To a solution of n-decylamine (10 μL, 0.05 mmol) in CH2Cl2 (5 mL) were added Et3N (16 μL, 0.11 mmol) and <strong>[1426827-79-3]BCN-NHS</strong> (15 mg, 0.05 mmol), and the mixture was stirred at room temperature under an inert atmosphere of N2 in the dark for 18 h. The reaction was then quenched with H2O (10 mL). The product was extracted with CH2Cl2 (10 mL*3) and the combined organic extract was dried over MgSO4, filtered, and the solvent was removed under reduced pressure. The residue was purified by column chromatography on silica gel using n-hexane as the eluent. The solvent was removed under reduced pressure and the product was subsequently isolated as yellowish oil. Yield: 16 mg (87%). 1H NMR (400 MHz, CDCl3, 298 K, TMS): δ 4.67 (s, 1H), 4.16 (d, J=8.0 Hz, 2H), 3.18 (d, J=6.4 Hz, 2H), 2.34-2.21 (m, 6H), 1.68-1.59 (m, 2H), 1.52-1.45 (m, 1H), 1.44-1.37 (m, 16H), 0.99-0.94 (m, 2H), 0.89 (t, J=6.8 Hz, 3H). 13C NMR (100 MHz, CDCl3, 298 K, TMS): δ 156.7, 98.8, 62.6, 41.1, 31.9, 30.0, 29.5, 29.3, 29.1, 26.8, 22.7, 21.4, 20.1, 17.8, 14.1. Positive-ion ESI-MS ion cluster at m/z 334 [M+H]+.
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