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[ CAS No. 38222-83-2 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 38222-83-2
Chemical Structure| 38222-83-2
Structure of 38222-83-2 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 38222-83-2 ]

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Product Details of [ 38222-83-2 ]

CAS No. :38222-83-2 MDL No. :MFCD00006305
Formula : C14H23N Boiling Point : -
Linear Structure Formula :CH3C5H2N(C(CH3)3)2 InChI Key :HVHZEKKZMFRULH-UHFFFAOYSA-N
M.W : 205.34 Pubchem ID :98898
Synonyms :
Chemical Name :2,6-Di-Tert-butyl-4-methylpyridine

Calculated chemistry of [ 38222-83-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.64
Num. rotatable bonds : 2
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 67.74
TPSA : 12.89 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -4.27 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.29
Log Po/w (XLOGP3) : 4.63
Log Po/w (WLOGP) : 3.99
Log Po/w (MLOGP) : 3.21
Log Po/w (SILICOS-IT) : 4.25
Consensus Log Po/w : 3.87

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -4.19
Solubility : 0.0131 mg/ml ; 0.000064 mol/l
Class : Moderately soluble
Log S (Ali) : -4.63
Solubility : 0.00485 mg/ml ; 0.0000236 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -4.84
Solubility : 0.00298 mg/ml ; 0.0000145 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 1.93

Safety of [ 38222-83-2 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 38222-83-2 ]

* 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 [ 38222-83-2 ]

[ 38222-83-2 ] Synthesis Path-Downstream   1~16

  • 1
  • 2,6-di-t-butyl-4-methylpyrylium perchlorate [ No CAS ]
  • [ 38222-83-2 ]
  • 2
  • [ 421-20-5 ]
  • [ 38222-83-2 ]
  • [ 78020-53-8 ]
  • 3
  • [ 421-20-5 ]
  • [ 38222-83-2 ]
  • 2,6-di-tert-butyl-4-methylpyridinium fluorosulfate [ No CAS ]
  • [ 78008-53-4 ]
  • 4
  • [ 421-20-5 ]
  • [ 38222-83-2 ]
  • [ 78008-53-4 ]
  • 5
  • [ 421-20-5 ]
  • [ 38222-83-2 ]
  • 2,6-Bis(1,1-dimethylethyl)-1,4-dimethylpyridiniumperchlorat [ No CAS ]
  • 6
  • [ 38222-83-2 ]
  • [ 612-12-4 ]
  • [ 118066-99-2 ]
  • 7
  • [ 38222-83-2 ]
  • [ 2926-30-9 ]
  • [ 135182-72-8 ]
  • 8
  • [ 38222-83-2 ]
  • [ 107-30-2 ]
  • [ 107082-94-0 ]
  • 9
  • [ 38222-83-2 ]
  • [ 81142-32-7 ]
YieldReaction ConditionsOperation in experiment
With N-Bromosuccinimide; dibenzoyl peroxide; In tetrachloromethane; 4-Bromomethyl-2,6-di-t-butylpyridine (Compound A3) To a mixture of 2,6-di-t-butyl-4-methylpyridine (Aldrich, 2.0 g, 9.73 mmol) in 25 ml of dry CCl4 was added benzoyl peroxide (24 mg, 0.097 mmol) and NBS (1.9 g, 10.7 mmol). The reaction mixture was refluxed for 16 hours. After it cooled to room temperature, the solvent was removed in vacuo and the residue was purified by column chromatography (silica gel, hexane) to give an oil (1.957 g) which contained 82percent of the desired product and 18percent of the starting material. 1 H NMR delta 7.09 (s, 2H), 4.39 (s, 2H), 1.35 (s, 18H).
With N-Bromosuccinimide; dibenzoyl peroxide; In tetrachloromethane; 4-Bromomethyl-2,6-di-t-butylpyridine (Compound A) To a mixture of 2,6-di-t-butyl-4-methylpyridine (Aldrich, 2.0 g, 9.73 mmol) in 25 ml of dry CCl4 was added benzoyl peroxide (24 mg, 0.097 mmol) and NBS (1.9 g, 10.7 mmol). The reaction mixture was refluxed for 16 hours. After it cooled to room temperature, the solvent was removed in vacuo and the residue was purified by column chromatography (silica gel, hexane) to give an oil (1.957 g) which contained 82percent of the desired product and 18percent of the starting material. 1 H NMR delta 7.09 (s, 2H), 4.39 (s, 2H), 1.35 (s, 18H).
  • 11
  • [ 630-18-2 ]
  • [ 41792-83-0 ]
  • [ 38222-83-2 ]
  • 12
  • [ 75-85-4 ]
  • [ 1538-75-6 ]
  • [ 38222-83-2 ]
  • [ 108154-12-7 ]
  • [ 108154-13-8 ]
  • 15
  • [ 38222-83-2 ]
  • [ 615-43-0 ]
  • [ 143321-89-5 ]
YieldReaction ConditionsOperation in experiment
With trifluoroacetic anhydride; In dichloromethane; water; Example 6B 2,2,2-Trifluoro-N-(2-iodophenyl)acetamide 2-Iodo-phenylamine (Aldrich, 1.09 g, 5 mmol) was treated with trifluoroacetic anhydride (Aldrich, 1.26 g, 6 mmol) and 2,6-di-tert-butyl-4-methyl-pyridine (Aldrich, 1.23 g, 6 mmol) in CH2Cl2 (10 mL)at room temperature overnight. It was then quenched with with water (5 mL) and extracted with EtOAc (3*10 mL). The extracts were combined and washed with brine (5 mL). The organic solution was concentrated and the title compound was purified by flash chromatography (SiO2, Hexanes/EtOAc, 80:20, Rf. 0.50) as a solid (1.1 g, yield, 70percent). 1H NMR (300 MHz, CD3OD) delta 7.07-7.12 (m, 1H), 7.39-7.47 (m, 2H), 7.95 (dd, J=7.8, 1.3 Hz, 1H) ppm. MS (DCI): m/z 316 (M+H)+.
  • 16
  • [ 38222-83-2 ]
  • [ 358-23-6 ]
  • [ 1879-06-7 ]
  • 1-methyl-4-[1-(trifluoromethylsulphonyloxy)vinyl]-1-cyclohexene [ No CAS ]
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