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[ CAS No. 125652-55-3 ] {[proInfo.proName]}

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Chemical Structure| 125652-55-3
Chemical Structure| 125652-55-3
Structure of 125652-55-3 * Storage: {[proInfo.prStorage]}
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Product Details of [ 125652-55-3 ]

CAS No. :125652-55-3 MDL No. :MFCD08458942
Formula : C10H16ClN Boiling Point : -
Linear Structure Formula :- InChI Key :PHCASOSWUQOQAG-UHFFFAOYSA-M
M.W : 185.69 Pubchem ID :19876500
Synonyms :

Calculated chemistry of [ 125652-55-3 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.5
Num. rotatable bonds : 3
Num. H-bond acceptors : 0.0
Num. H-bond donors : 0.0
Molar Refractivity : 55.27
TPSA : 3.88 Ų

Pharmacokinetics

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

Lipophilicity

Log Po/w (iLOGP) : -1.56
Log Po/w (XLOGP3) : 3.33
Log Po/w (WLOGP) : -0.91
Log Po/w (MLOGP) : 2.39
Log Po/w (SILICOS-IT) : 2.44
Consensus Log Po/w : 1.14

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.26
Solubility : 0.102 mg/ml ; 0.000548 mol/l
Class : Soluble
Log S (Ali) : -3.09
Solubility : 0.152 mg/ml ; 0.000816 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.17
Solubility : 0.125 mg/ml ; 0.000671 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.29

Safety of [ 125652-55-3 ]

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 [ 125652-55-3 ]

* 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 [ 125652-55-3 ]

[ 125652-55-3 ] Synthesis Path-Downstream   1~19

  • 1
  • [ 108-99-6 ]
  • [ 109-69-3 ]
  • [ 125652-55-3 ]
YieldReaction ConditionsOperation in experiment
In toluene; at 20 - 130℃;Inert atmosphere; General procedure: The used method was modified to increase the product yield: alkyl halide (0.2000 mol) was added into two-neck round-bottom flask with the solution of 3-substituted pyridine (0.1665 mol) in toluene (20 ml). The solution was then stirred using a magnetic stirrer under a nitrogen atmosphere for 1 h at room temperature. After that the reaction mixture has been stirred at 110-130 C for 24-48 h to reflux condenser plant without access to nitrogen. After the reaction completion the obtained product delaminated; the dense layer of ionic liquid was decanted from the toluene layer. The product was washed with toluene. Recrystallization was carried out by dissolution in acetonitrile followed by precipitation in excess of diethyl ether. Volatile organic compounds have been removed for 6-8 h using the rotary evaporator (Rotavapor R-215, Buechi), at pressure gradual decrease from atmospheric one to 20-120 mbar, and temperature rise from 60 C to 90-140 C.
  • 2
  • [ 125652-55-3 ]
  • [ 1934-75-4 ]
  • [ 712355-12-9 ]
YieldReaction ConditionsOperation in experiment
, wherein said salt is selected from the group consisting of: ... 1-decyl-3-methylimidazolium bromide, 1-dodecyl-3-methylimidazolium chloride, 1-methyl-3-tetradecylimidazolium chloride, 4-methyl-N-butylpyridinium chloride, 3-methyl-N-butylpyridinium chloride, 4-methyl-N-hexylpyridinium chloride, 1-ethyl-3-methylimidazolium tetrafluoroborate, 1-butyl-3-methylimidazolium tetrafluoroborate, ...
  • 4
  • [ 125652-55-3 ]
  • [ 847448-65-1 ]
  • [ 1323126-07-3 ]
  • 5
  • [ 125652-55-3 ]
  • [ 1274452-24-2 ]
  • [ 1331734-78-1 ]
  • 6
  • [ 125652-55-3 ]
  • [ 32586-90-6 ]
  • [ 1331734-68-9 ]
  • 7
  • [ 125652-55-3 ]
  • [ 34723-47-2 ]
  • [ 7646-79-9 ]
  • (N-butyl-3-methylpyridinium)2 Co(dicyanamido)4 [ No CAS ]
  • 8
  • [ 125652-55-3 ]
  • K[HB(CN)3] [ No CAS ]
  • [ 1415416-96-4 ]
  • potassium chloride [ No CAS ]
YieldReaction ConditionsOperation in experiment
91% With water; 8.08 g (62.7 mmol) K[BH(CN)3] dissolved in 35 cm3 of water and 11.63 g (62.6 mmol) of <strong>[125652-55-3]1-butyl-3-methylpyridinium chloride</strong>, [BMPy]CI, dissolved in 18 cm3 of water are mixed together at room temperature. The product, 1- butyl-3-methylpyridinium tricyanohydridoborate is extracted with dichloromethane (100 + 50 + 50 cm3 of CH2CI2). The organic phase is washed two times with water (50 + 50 cm3) and dried with Na2S0 . The solvent is distilled off and the residue is dried in vacuum at ca. 40 C for one day. The yield of liquid at room temperature1-butyl-3-methylpyridinium tricyanohydridoborate, [BMPy] [BH(CN)3], is 13.64 g (91%).1H-NMR (Solvent: Aceton-D6): delta, ppm = 0.991 (CH3> 3H), 3JH,H = 7.5 Hz; 1.45 m (CH2l 2H); 1.74 d (1 H, BH), 1JH.B = 97 Hz; 2.09 m (CH2, 2H); 2.63 s (CH3, 3H), 4.72 t (CH2, 2H), 3JH,H = 7.6 Hz; 8.10 d,d (CH, 1H), 3JH,H = 7.0 Hz; 8.50 d (CH, 1H), 3JH,H = 8.0 Hz; 8.88 d (CH, 1H), 3JH,H = 6.1 Hz; 8.94 s (CH. 1 H).11B-NMR (Solvent: Aceton-D6): o~, ppm = -40.1 d, 1JB,H = 97 Hz.
  • 9
  • [ 125652-55-3 ]
  • [ 88503-36-0 ]
  • [ 1415022-39-7 ]
YieldReaction ConditionsOperation in experiment
90% In water; Example 91-Butyl-3-methylpyridinium dicyanodihydridoborate-[BMPy][BH2(CN)2]4.09 g (46.6 mmol) of sodium dicyanodihydridoborate, Na[BH2(CN)2], and 8.63 g (46.5 mmol) of <strong>[125652-55-3]1-butyl-3-methylpyridinium chloride</strong>, [BMPy]Cl, are each dissolved in 20 ml of water and mixed. The product, 1-butyl-3-methylpyridinium dicyanodihydridoborate, [BMPy][BH2(CN)2], is extracted with 100+100+50 ml of CH2Cl2. The combined organic phases are washed with 50+50 ml of water, dried using Na2SO4, and the solvent is distilled off. [BMPy][BH2(CN)2] is dried at about 40 C. in vacuo for one day with stirring. The yield of 1-butyl-3-methylpyridinium dicyanodihydridoborate is 9.0 g (41.8 mol, 90%). 1H{11B}-NMR (solvent: acetone-D6; reference: TMS): delta, ppm=0.97 t (CH3, 3H), 3JH,H=7.5 Hz; 1.02 s (2H, BH2); 1.44 m (CH2, 2H); 2.08 m (CH2, 2H); 2.63 s (CH3, 3H), 4.71 t (CH2, 2H), 3JH,H=7.6 Hz; 8.08 d, d (CH, 1H), 3JH,H=7.0 Hz; 8.50 d (CH, 1H), 3JH,H=8.1 Hz; 8.88 d (CH, 1H), 3JH,H=6.1 Hz; 8.95 s (CH, 1H). 11B{1H}NMR (solvent: acetone-D6; reference: Et2O.BF3): delta, ppm=-41.7 s
With sodium sulfate; In water; Example 9 1-Butyl-3-methylpyridinium dicyanodihydridoborate-[BMPy][BH2(CN)2] 4.09 g (46.6 mmol) of sodium dicyanodihydridoborate, Na[BH2(CN)2], and 8.63 g (46.5 mmol) of <strong>[125652-55-3]1-butyl-3-methylpyridinium chloride</strong>, [BMPy]Cl, are each dissolved in 20 ml of water and mixed. The product, 1-butyl-3-methylpyridinium dicyanodihydridoborate, [BMPy][BH2(CN)2], is extracted with 100+100+50 ml of CH2Cl2. The combined organic phases are washed with 50+50 ml of water, dried using Na2SO4, and the solvent is distilled off. [BMPy][BH2(CN)2] is dried at about 40 C. in vacuo for one day with stirring. The yield of 1-butyl-3-methylpyridinium dicyanodihydridoborate is 9.0 g (41.8 mol, 90%). 1H{11B}-NMR (solvent: acetone-D6; reference: TMS): delta, ppm=0.97 t (CH3, 3H), 3JH,H=7.5 Hz; 1.02 s (2H, BH2); 1.44 m (CH2, 2H); 2.08 m (CH2, 2H); 2.63 s (CH3, 3H), 4.71 t (CH2, 2H), 3JH,H=7.6 Hz; 8.08 d, d (CH, 1H), 3JH,H=7.0 Hz; 8.50 d (CH, 1H), 3JH,H=8.1 Hz; 8.88 d (CH, 1H), 3JH,H=6.1 Hz; 8.95 s (CH, 1H).
  • 10
  • [ 125652-55-3 ]
  • 1-butyl-3-methyl-pyridinium dichloroiodate [ No CAS ]
YieldReaction ConditionsOperation in experiment
98% With Iodine monochloride; In dichloromethane; water; at 0 - 20℃; for 1.0h; A black solution of ICl (3.14g, 19.39 mmol) in dichloromethane (35ml) was added drop wise to an ice cold solution of <strong>[125652-55-3]1-butyl-3-methylpyridinium chloride</strong> (3.0g, 16.16 mmol) in water (16ml) under stirring and then left to attain room temperature. After the reaction mixture was stirred for 1 hour, the dichloromethane layer was separated and dried with sodium sulfate and then evaporated under vacuum to afford water soluble dark reddish brown ionic liquid 1-butyl-3-methylpyridinium dichloroiodate (BMPDCI) in quantitative yields (5.5g, 98%). This ionic liquid was stable and stored in dark at 10 C (in refrigerator) for several months without any change in colour, loss of reactivity and degradation (checked by NMR). 1H NMR (200 MHz, DMSO-d6 delta/ppm): 9.03 (s, 1H, Ar-H), 8.97 (d, 1H, 7=5.94 Hz, Ar-H), 8.51 (d, 1H, 7=7.96 Hz, Ar-H), 8.10 (dd, 1H, 7=1.37 Hz, 8.42 Hz, Ar-H), 4.59 (t, 2H, CH2), 2.56 (s, 3H, Ar-CH3), 2.03-1.88 (m, 2H, -CH2-CH2), 1.40-1.29 (m, 2H, CH2-CH3) 0.97 (t, 3H,CH3). 13C NMR (50 MHz, CDCl3+DMS0-d6): 12.23, 17.50, 18.13, 32.17, 60.56, 126.69, 138.72, 140.57, 142.91, 144.88.
  • 11
  • [ 125652-55-3 ]
  • 1-butyl-3-methyl-pyridinium chlorodiiodide [ No CAS ]
  • 12
  • [ 125652-55-3 ]
  • [ 7646-85-7 ]
  • 1-butyl-3-methylpyridinium zinc(II) chloride [ No CAS ]
  • 13
  • [ 125652-55-3 ]
  • [ 7646-85-7 ]
  • 1-butyl-3-methylpyridinium zinc(II) chloride [ No CAS ]
  • 14
  • [ 125652-55-3 ]
  • [ 7646-85-7 ]
  • 1-butyl-3-methylpyridinium zinc(II) chloride [ No CAS ]
  • 15
  • [ 125652-55-3 ]
  • [ 7646-85-7 ]
  • 1-butyl-3-methylpyridinium zinc(II) chloride [ No CAS ]
  • 16
  • [ 125652-55-3 ]
  • 1-butyl-3-methylpyridinium chlodiiodide [ No CAS ]
YieldReaction ConditionsOperation in experiment
95% With iodine; In dichloromethane; water; at 0 - 20℃; for 24.0h; A solution of iodine (0.3 g, 1.18 mmol) in dichloromethane (35ml) was added drop wise to an ice cold solution of <strong>[125652-55-3]1-butyl-3-methylpyridinium chloride</strong> (0.2g, 1.0 mmol) in water (16ml) under stirring and then left at room temperature. After the reaction mixture was stirred for 24 hours at room temperature, the dichloromethane layer was separated and dried with sodium sulfate and then evaporated under vacuum to afford water soluble dark reddish brown ionic liquid 1-butyl-3-methylpyridinium chlorodiiodide (BMPCDI) in quantitative yields (0.4 g, 95%). 1H NMR (200 MHz, DMSO-d6 delta/ppm): 8.97 (s, 1H, Ar-H), 8.89 (d, =4.67 Hz, 1H, Ar-H), 8.32 (d, 1H, =7.6 Hz), 7.97 (t, 1H, Ar-H), 4.60 (t, 2H, CH2), 2.57 (s, 3H, Ar-CH3), 1.94 (m, 2H, -CH2-CH2-), 1.37 (m, 2H, -CH2-CH3), 0.94 (t, 3H,CH3). 13C NMR (125 MHz, CDCl3+DMSO-d6): 11.66, 16.60, 17.33, 31.38, 59.35, 125.94, 137.60, 140.21, 142.43, 144.17.
  • 17
  • [ 125652-55-3 ]
  • 1-butyl-3-methylpyridinium trichloride [ No CAS ]
YieldReaction ConditionsOperation in experiment
100% With chlorine; In methanol; at 0 - 20℃; for 3.0h; To an ice cooled solution of <strong>[125652-55-3]1-butyl-3-methylpyridinium chloride</strong> (1.0 g, 5.3 mmol) in methanol (10 ml) was bubbled chlorine gas through a balloon in a closed system for 3 hours at 0 C. The ice bath was removed and the reaction mixture was left overnight at room temperature. The reaction was monitored by TLC. The excess of chlorine gas was removed under vacuum, to afford quantitative yield (1.3 g) of BMPTC as a bright yellow liquid. 1H NMR (200 MHz, DMSO-d6 delta/ppm): 9.05 (s, 1H, Ar-H), 8.94 (s, 1H, Ar-H), 8.34(d, 1H, J=6.19 Hz, Ar-H), 7.96 (s, 1H, Ar-H), 4.50 (t, 2H, CH2), 2.40 (s, 3H, Ar-CH3), 1.80 (m, 2H, - CH2-CH2-), 1.16 (m, 2H, -CH2-CH3), 0.80 (t, 3H,CH3). 13C NMR (100 MHz, CDCl3+DMSO-d6): 12.84, 18.02, 18.58, 32.93, 60.79, 127.29, 138.83, 141.66, 143.82, 145.16.
  • 18
  • [ 125652-55-3 ]
  • [ 1984-06-1 ]
  • 1-butyl-3-methylpyridinium octanoate [ No CAS ]
YieldReaction ConditionsOperation in experiment
96% In water; at 40℃;Flow reactor; 0.2 g (0.001 mole) of <strong>[125652-55-3]1-butyl-3-methylpyridinium chloride</strong> was dissolved in 10 g of water, and 150 mul / min of sodium octanoate (0.001 mole) was dissolved in 10 g of water to make 150 mul / min. A microreactor controlled at 80 C was connected to a silander pump I sent it away. The solution passed through the microreactor was collected and concentrated under reduced pressure to obtain 1-butyl- To obtain 0.279 g (96%) of 3-methylpyridinium octanoate. The analysis results of the obtained ionic liquid are as follows
  • 19
  • [ 125652-55-3 ]
  • [ 156-54-7 ]
  • 1-butyl-3-methylpyridinium butanoate [ No CAS ]
YieldReaction ConditionsOperation in experiment
91% In water; at 40℃;Flow reactor; 5.0 g (0.027 mol) of <strong>[125652-55-3]1-butyl-3-methylpyridinium chloride</strong> was dissolved in 20 g of water at a rate of 300 mul / min, and sodium butanoate 3.10 g (0.028 mol) of the compound was dissolved in 20 g of water to prepare a microreactor controlled at 40 C. at a rate of 293 mul / min. I sent it away. The solution passed through the microreactor was collected and concentrated under reduced pressure to obtain 1-butyl-3-methyltilpyridinium butanoate 5.84 g (91%) of tilpyridinium butanoate was obtained. The analysis
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