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[ CAS No. 23597-82-2 ] {[proInfo.proName]}

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Chemical Structure| 23597-82-2
Chemical Structure| 23597-82-2
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Product Details of [ 23597-82-2 ]

CAS No. :23597-82-2 MDL No. :MFCD00023587
Formula : C12H17NO2 Boiling Point : -
Linear Structure Formula :- InChI Key :RVYGVBZGSFLJKH-UHFFFAOYSA-N
M.W : 207.27 Pubchem ID :90202
Synonyms :

Calculated chemistry of [ 23597-82-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.5
Num. rotatable bonds : 7
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 59.55
TPSA : 39.19 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.07 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.81
Log Po/w (XLOGP3) : 3.51
Log Po/w (WLOGP) : 2.82
Log Po/w (MLOGP) : 1.85
Log Po/w (SILICOS-IT) : 2.96
Consensus Log Po/w : 2.79

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.17
Solubility : 0.14 mg/ml ; 0.000676 mol/l
Class : Soluble
Log S (Ali) : -4.02
Solubility : 0.02 mg/ml ; 0.0000963 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -4.13
Solubility : 0.0153 mg/ml ; 0.000074 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 1.89

Safety of [ 23597-82-2 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313 UN#:N/A
Hazard Statements:H315-H319 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 23597-82-2 ]

* 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 [ 23597-82-2 ]

[ 23597-82-2 ] Synthesis Path-Downstream   1~16

  • 1
  • [ 59-67-6 ]
  • [ 111-27-3 ]
  • [ 23597-82-2 ]
YieldReaction ConditionsOperation in experiment
With sulfuric acid Entfernen des entstehenden H2O;
With boron trioxide Entfernen des entstehenden H2O;
Entfernen des entstehenden H2O;
  • 2
  • [ 59-67-6 ]
  • [ 23597-82-2 ]
YieldReaction ConditionsOperation in experiment
With pyridine; thionyl chloride Nachfolgend Erhitzen auf 100grad und anschliessend mit Hexan-1-ol;
  • 3
  • [ 490-11-9 ]
  • [ 111-27-3 ]
  • [ 23597-82-2 ]
YieldReaction ConditionsOperation in experiment
Entfernen des entstehenden H2O;
  • 5
  • [ 23597-82-2 ]
  • perfluoro-cis-2-n-butyl-3-n-propyloxaziridine [ No CAS ]
  • 3-Hexyloxycarbonylpyridine N-oxide [ No CAS ]
  • 3-Hexyloxycarbonyl-N-(perfluorobutanoyl)pyridinium-1-aminide [ No CAS ]
YieldReaction ConditionsOperation in experiment
1: 25% 2: 45% In chloroform; trichlorofluoromethane at -60℃; for 0.5h;
  • 6
  • [ 23597-82-2 ]
  • 3-Hexyloxycarbonylpyridine N-oxide [ No CAS ]
  • 3-Hexyloxycarbonyl-N-(perfluorobutanoyl)pyridinium-1-aminide [ No CAS ]
YieldReaction ConditionsOperation in experiment
1: 45% 2: 25% With perfluoro(cis-2-butyl-3-propyloxaziridine) In chloroform; trichlorofluoromethane at -60℃; for 0.5h;
YieldReaction ConditionsOperation in experiment
Rk.-Geschw. d. alkal. Hydrolyse in Ggw. von Polyethylenglykolethern;
Rk.-Geschw. d. alkal. Hydrolyse;
YieldReaction ConditionsOperation in experiment
Nicotinsaeure, Hexanol;
Nicotinsaeure, n-Hexanol;
  • 9
  • [ 23597-82-2 ]
  • [ 90076-65-6 ]
  • [ 74-88-4 ]
  • [ 1542215-95-1 ]
YieldReaction ConditionsOperation in experiment
98% Stage #1: hexyl nicotinate; methyl iodide In toluene at 40℃; Darkness; Stage #2: bis(trifluoromethane)sulfonimide lithium In water at 20℃; for 0.333333h;
  • 10
  • [ 23597-82-2 ]
  • [ 111-25-1 ]
  • [ 90076-65-6 ]
  • [ 1542215-99-5 ]
YieldReaction ConditionsOperation in experiment
95% Stage #1: hexyl nicotinate; 1-bromo-hexane With sodium iodide In toluene Darkness; Reflux; Stage #2: bis(trifluoromethane)sulfonimide lithium In dichloromethane at 20℃;
  • 11
  • [ 23597-82-2 ]
  • [ 111-25-1 ]
  • [ 51342-29-1 ]
  • [ 1542216-00-1 ]
YieldReaction ConditionsOperation in experiment
92% Stage #1: hexyl nicotinate; 1-bromo-hexane With sodium iodide In toluene Darkness; Reflux; Stage #2: silver dicyanamide In methanol
  • 12
  • [ 23597-82-2 ]
  • potassium dicyanouranate [ No CAS ]
  • ammonium ferrous sulphate hexahydrate [ No CAS ]
  • Fe(hexyl nicotinate)2-[Au(CN)2]2 [ No CAS ]
YieldReaction ConditionsOperation in experiment
With ascorbic acid In water Synthesis. FeSO4*(NH4)2SO4*6H2O (0.107mmol),ascorbic acid (0.120mmol), and K[Au(CN)2] (0.200mmol)were dissolved in 10mL of water. A single crystal of 1 wasprepared from aqueous solution by hexyl-nicotinate vapordiffusion. Anal. Calcd for C28H34Au2FeN6O4, (FW: 968.40): C,34.72; H, 3.54; N, 8.68%. Found: C, 34.76; H, 3.47; N, 8.63%.
  • 13
  • copper(ll) sulfate pentahydrate [ No CAS ]
  • [ 23597-82-2 ]
  • [ 120-18-3 ]
  • [Cu(H2O)2(n-hexyl 3-pyridinecarboxylate)2(NS)2] [ No CAS ]
YieldReaction ConditionsOperation in experiment
58% With sodium hydroxide In ethanol; water at 20℃; 2 2.2. Synthesis of the copper(II) synergist complex CuSO4 · 5H2O (1.248 g, 5 mmol) was dissolved in deionized water(ca. 30 mL) before a solution of the ligand L (4.145 g, 20 mmol) inethanol (ca. 5 mL) was added and the mixture stirred at ambienttemperature. To this was added drop-wise a solution of HNS(2.082 g, 10 mmol) in ethanol (ca. 5 mL) and a suitable amount ofNaOH solution to keep the equilibrium pH value of about 2. Afterthe addition was completed, it was stirred for another 1.5 h. Theresulting solution was separated into two phases after standing.The organic fraction was dried over anhydrous MgSO4, filtered, andreduced to dryness on the rotary evaporator. Subsequently, thedried solid was dissolved in methanol (ca. 5 mL) and extracted withn-hexane (5 5 mL). Finally, the lower solution (methanol) wascollected. The removal of the solvent on the rotary evaporator gavea dark blue solid (the copper(II) synergist complex). Blue crystalwas obtained by slow evaporation of a methanol/water (20:1, v/v)solution of the copper(II) synergist complex at ambient temperaturewithin 20 days. Yield: 2.685 g (58%). Anal. Calc. forC44H52N2Cu1O12S2 (%): C, 56.91; H, 5.64; N, 3.02; S, 6.91; Found (%):C, 56.86; H, 5.60; N, 2.97; S, 7.14.
  • 14
  • copper(ll) sulfate pentahydrate [ No CAS ]
  • [ 23597-82-2 ]
  • dinonylnaphthalenesulfonic acid [ No CAS ]
  • C80H124CuN2O12S2 [ No CAS ]
YieldReaction ConditionsOperation in experiment
With sodium hydroxide In hexane; water at 40℃; for 0.5h; 2.3. Preparation of the extracted copper(II) complex in the nonpolarorganic phase Equal volumes (30 mL) of an aqueous phase containing 0.4 mol/L CuSO4 at about pH 2, and an organic phase containing 0.1 mol/LHDNNS and 0.2 mol/L in n-hexane were introduced into a separatingfunnel, and an appropriate amount of NaOH solution wasalso added during the extraction process to keep the equilibriumpH value of about 2. After the addition was completed, the separatingfunnel was shaken in a thermostated shaking device for30 min at 40 ± 1 C. This period of shaking was enough to establishequilibrium between the two phases. After phase separation, waterscrubbing and centrifugation, the copper-loaded organic phase (i.e.,the extracted copper(II) complex in the non-polar organic phase)was obtained and stored for subsequent experiments.
  • 15
  • copper(ll) sulfate pentahydrate [ No CAS ]
  • [ 23597-82-2 ]
  • [ 120-18-3 ]
  • [ 7732-18-5 ]
  • [Cu(H2O)2(n-hexyl 3-pyridinecarboxylate)2(NS)2] [ No CAS ]
YieldReaction ConditionsOperation in experiment
93.9% Stage #1: copper(ll) sulfate pentahydrate; naphthalene-2-sulfonate In hexane at 41℃; for 0.416667h; Stage #2: hexyl nicotinate; water In methanol; ethanol at 41℃; for 1.83333h; 4 Preparation method of naphthalenesulfonic acid(short carbon chain acidic ligand) and hexyl nicotinate (short carbon chain containing N ligand) two ligands and copper ion synthesis multi-ligand copper complex 2.082g, 10 mmol naphthalenesulfonic acid was added to a 100 mL Erlenmeyer flask [or erlenmeyer flask with Ground Joint and stopper] and dissolved in 30 mL of n-hexane, then 1.248g, 5mmol CuSO4 5H2O , and Magnetically stirred the reaction for 25min in a constant temperature water bath at 41 °C. After the reaction was completed, the mixture was transferred to a 500 mL round bottom flask, an appropriate amount of absolute ethanol was added for rotary evaporation to remove ethanol and water, then ethanol and water were azeotroped, the obtained blue solid was dissolved in absolute methanol, the inorganic salt impurities such as undissolved Na2SO4 and CuSO4 are removed by filtration, and the filtrate is rotary evaporated to remove ethanol to obtain blue copper naphthalene sulfonic acid ; copper naphthalenesulfonic acid was dissolved in 30 mL of a solvent of methanol: ethanol: water in a volume ratio of 10:10:2, then 3.109 g, 15 mmol of hexyl nicotinate was added and stirred the reaction in a constant temperature water bath at 41 ° C for 110 min. After completion of the reaction, the sample was allowed to stand at room temperature, the single crystal was cultured by a slow solvent evaporation method, and 4.362 g of a blue needle-shaped single crystal was grown in seven days ,and yield of the obtained naphthalenesulfonic acid and hexyl nicotinate two ligands copper complex is as high as 93.9%. The pH value of the whole reaction process was constant at 2.0, which was adjusted with dilute sulfuric acid and 5% NaOH solution
  • 16
  • [ 23597-82-2 ]
  • [ 84379-72-6 ]
  • hexyl 6-(tert-butyl)nicotinate [ No CAS ]
YieldReaction ConditionsOperation in experiment
76% With diphenyl hydrogen phosphate In 1,4-dioxane at 20℃; for 5h; Sealed tube; Irradiation; Glovebox; Inert atmosphere; Green chemistry;
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