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[ CAS No. 124-30-1 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 124-30-1
Chemical Structure| 124-30-1
Structure of 124-30-1 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 124-30-1 ]

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Product Details of [ 124-30-1 ]

CAS No. :124-30-1 MDL No. :MFCD00008159
Formula : C18H39N Boiling Point : -
Linear Structure Formula :H2N(CH2)17CH3 InChI Key :REYJJPSVUYRZGE-UHFFFAOYSA-N
M.W : 269.51 Pubchem ID :15793
Synonyms :

Calculated chemistry of [ 124-30-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 19
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 16
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 91.35
TPSA : 26.02 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -4.89 cm/s

Lipophilicity

Log Po/w (iLOGP) : 5.12
Log Po/w (XLOGP3) : 4.3
Log Po/w (WLOGP) : 6.21
Log Po/w (MLOGP) : 4.93
Log Po/w (SILICOS-IT) : 6.3
Consensus Log Po/w : 5.37

Druglikeness

Lipinski : 1.0
Ghose : None
Veber : 1.0
Egan : 1.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -3.16
Solubility : 0.185 mg/ml ; 0.000686 mol/l
Class : Soluble
Log S (Ali) : -4.56
Solubility : 0.00743 mg/ml ; 0.0000276 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -6.79
Solubility : 0.0000437 mg/ml ; 0.000000162 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 2.3

Safety of [ 124-30-1 ]

Signal Word:Danger Class:9
Precautionary Statements:P260-P264-P273-P280-P301+P310-P302+P352-P305+P351+P338+P310-P312-P331-P332+P313-P391-P405-P501 UN#:3077
Hazard Statements:H303-H304-H315-H318-H373-H410 Packing Group:Ⅲ
GHS Pictogram:

Application In Synthesis of [ 124-30-1 ]

* 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 [ 124-30-1 ]

[ 124-30-1 ] Synthesis Path-Downstream   1~8

  • 1
  • [ 7113-10-2 ]
  • [ 124-30-1 ]
  • N-octadecyl-2-phenylthiazole-4-carboxamide [ No CAS ]
  • 2
  • [ 6914-79-0 ]
  • [ 124-30-1 ]
  • [ 1266666-38-9 ]
  • 3
  • [ 6914-79-0 ]
  • [ 124-30-1 ]
  • [ 1266665-37-5 ]
  • 4
  • [ 3543-75-7 ]
  • [ 124-30-1 ]
  • [ 1609623-16-6 ]
YieldReaction ConditionsOperation in experiment
With N-ethyl-N,N-diisopropylamine; HATU; In N,N-dimethyl-formamide; at 2 - 20℃;Inert atmosphere; 4-{5-[Bis-(2-chloro-ethyl)-amino]-l-methyl-lH-benzoimidazol-2-yl}-N-octadecyl-butyramide (<strong>[3543-75-7]bendamustine</strong> Cjg 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 2.0C where a suspension of 6.2 mL (4.59 g, 35.5 mmol) of DIPEA, 7.65 g (25.6 mmol) of octadecyl amine in 0 mL of DMF was added via pipet. Once addition was complete the reaction became very thick and difficult to stir. It was warmed to room temperature and the magnetic stir bar was replaced with an overhead stirrer. The batch was stirred at RT overnight after which time an in process analysis indicated the reaction was complete. The batch was quenched onto 300 mL of DI water and extracted with dichloromethane (2 X 150 mL). The organic phases were combined, washed with 10% sodium hydrogen phosphate (1 X 300 mL), 8% aqueous sodium bicarbonate (1 X 300 mL) and brine (1 X 300 mL) before drying over sodium sulfate, filtering and concentrating to dryness in vacuo. The residue was purified by chromatography using lOOg of silica gel 60, 230-400 mesh, eluting with 1% MeOH/MDC (2 L), 2.5 % MeOH/MDC (1L) and 5% MeOH/MDC (1L) collecting -100 mL fractions. The product containing fractions were combined and concentrated to dryness in vacuo to yield 5.1 1 g (8.38 mmol, 33%) of the desired product as a white solid with an HPLC purity of 90.9A%. The major impurity was shown to be the C-16 amide which results from an impurity in the starting amine. XH NMR (400 MHz, DMSO-d6) delta 7.72 (s, b, 1H), 7.33 (d, J= 8.84 Hz, 1H), 6.91 (d, J= 2.22 Hz, 1H), 6.80 (dd, J= 2.36, 8.84 Hz), 3.71 (s, 8H), 3.70 (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), 1.97 (m, 2H), 1.36 (m, 2H), 1.28 (s, b, 30H), 0.85 (t, J= 6.32 Hz, 3H).
  • 5
  • [ 117-78-2 ]
  • [ 124-30-1 ]
  • [ 143657-39-0 ]
  • 6
  • [ 104091-08-9 ]
  • [ 124-30-1 ]
  • C42H64N2O5 [ No CAS ]
  • 7
  • [ 6492-86-0 ]
  • [ 124-30-1 ]
  • 4-amino-N-octadecyl-1,8-naphthalimide [ No CAS ]
YieldReaction ConditionsOperation in experiment
75.3% In ethanol; for 12h;Reflux; n-Octadecylamine (538 mg,1.2 mmol)was added into a solutionof <strong>[6492-86-0]4-amino-1,8-naphthalic anhydride</strong> (213 mg,1.0 mmol) in ethanol(30 mL). The reaction mixture was stirred at reflux for 12 h. Afterthe mixture was cooled to room temperature, the solvent wasremoved under reduced pressure. The crude product was purifiedvia column chromatography (silica gel, dichloromethane) to give350 mg of 2a as a yellow solid in 75.3% yield. M.p. 132-133 C; 1HNMR (500 MHz, CDCl3): delta 8.59 (dd, 1H, J 1.0 Hz), 8.41 (d, 1H,J 8.5 Hz), 8.10 (dd, 1H, J 1.0 Hz), 7.65 (dd, 1H,J 7.0 Hz J 7.5 Hz), 6.88 (d, 1H, J 8.0 Hz), 4.95 (s, 2H), 4.15 (t, 2H,J 7.3 Hz), 1.71 (m, 2H), 1.41 (m, 2H), 1.26 (m, 28H), 0.88 (t, 3H,J 7.0 Hz); 13C NMR (125 MHz, CDCl3): delta 164.6, 164.0, 148.9, 133.7,131.4, 129.8, 126.7, 125.0, 123.3, 120.1, 112.1, 109.6, 77.3, 77.0, 76.8,40.3, 31.9, 29.7, 29.7, 29.6, 29.6, 29.5, 29.4, 28.2, 27.2, 22.7, 14.1; EPIMSC30H44N2O2 ([M+H]+): calcd 465.3, found 465.5; Elem. anal. forC30H44N2O2: calcd C 77.54, H 9.54, O 6.89; found C 77.34, H 9.76, O6.92%.
  • 8
  • [ 6492-86-0 ]
  • [ 124-30-1 ]
  • C58H88N2O4 [ No CAS ]
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