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[ CAS No. 1112-67-0 ] {[proInfo.proName]}

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Chemical Structure| 1112-67-0
Chemical Structure| 1112-67-0
Structure of 1112-67-0 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 1112-67-0 ]

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Product Details of [ 1112-67-0 ]

CAS No. :1112-67-0 MDL No. :MFCD00011635
Formula : C16H36ClN Boiling Point : -
Linear Structure Formula :ClN(C4H9)4 InChI Key :NHGXDBSUJJNIRV-UHFFFAOYSA-M
M.W : 277.92 Pubchem ID :70681
Synonyms :

Calculated chemistry of [ 1112-67-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 18
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 12
Num. H-bond acceptors : 0.0
Num. H-bond donors : 0.0
Molar Refractivity : 87.25
TPSA : 0.0 ?2

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.97 cm/s

Lipophilicity

Log Po/w (iLOGP) : -1.48
Log Po/w (XLOGP3) : 1.45
Log Po/w (WLOGP) : 2.01
Log Po/w (MLOGP) : 1.01
Log Po/w (SILICOS-IT) : 4.71
Consensus Log Po/w : 1.54

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.68
Solubility : 5.75 mg/ml ; 0.0207 mol/l
Class : Very soluble
Log S (Ali) : -1.06
Solubility : 24.4 mg/ml ; 0.0879 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -6.35
Solubility : 0.000125 mg/ml ; 0.000000449 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.82

Safety of [ 1112-67-0 ]

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

Application In Synthesis of [ 1112-67-0 ]

* 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 [ 1112-67-0 ]

[ 1112-67-0 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 10034-09-0 ]
  • [ 1112-67-0 ]
  • [ 460746-47-8 ]
  • 4-{2-[(E)-2-methoxyethenyl]-2,3-dihydro-1-benzofuran-5-yl}benzonitrile [ No CAS ]
YieldReaction ConditionsOperation in experiment
55% With sodium hydrogencarbonate;palladium diacetate; In dichloromethane; N,N-dimethyl-formamide; Example 67A 4-{2-[(E)-2-methoxyethenyl]-2,3-dihydro-1-benzofuran-5-yl}benzonitrile A solution of Example 1A (0.20 g, 0.623 mmol), 1-methoxybutadiene (0.18 g, 2.18 mmol), palladium diacetate (0.007 g, 0.031 mmol), sodium bicarbonate (0.261 g, 3.11 mmol) and tetrabutyl ammonium chloride (0.173 g, 0.623 mmol) was heated at 60 C. in DMF (3 mL) under an atmosphere of nitrogen for 36 hours. The reaction was cooled to 23 C., diluted with CH2Cl2 (50 mL), filtered through Celite. The solution was concentrated under reduce pressure and the residue was purified on silica using CH2Cl2 to give the titled compound (0.95 g, 55%). 1H NMR (CDCl3): 3.05 (m, 1H), 3.40 (m, 1H), 3.60 (s, 3H), 5.00 (m, 1H), 5.22 (m, 1H), 6.72 (d, J=14 Hz, 1H), 6.83 (d, J=7 Hz, 1H), 7.38 (m, 2H), 7.65 (m, 4H); MS (DCI): 278 (M+H+), 295 (M+NH4+).
55% With sodium hydrogencarbonate;palladium diacetate; In dichloromethane; N,N-dimethyl-formamide; EXAMPLE 67A 4-{2-[(E)-2-methoxyethenyl]-2,3-dihydro-1-benzofuran-5-yl}benzonitrile A solution of Example 1A (0.20 g, 0.623 mmol), 1-methoxybutadiene (0.18 g, 2.18 mmol), palladium diacetate (0.007 g, 0.031 mmol), sodium bicarbonate (0.261 g, 3.11 mmol) and tetrabutyl ammonium chloride (0.173 g, 0.623 mmol) was heated at 60 C. in DMF (3 mL) under an atmosphere of nitrogen for 36 hours. The reaction was cooled to 23 C., diluted with CH2Cl2 (50 mL), filtered through Celite. The solution was concentrated under reduce pressure and the residue was purified on silica using CH2Cl2 to give the titled compound (0.95 g, 55%). 1H NMR (CDCl3): 3.05 (m, 1H), 3.40 (m, 1H), 3.60 (s, 3H), 5.00 (m, 1H), 5.22 (m, 1H), 6.72 (d, J=14 Hz, 1H), 6.83 (d, J=7 Hz, 1H), 7.38 (m, 2H), 7.65 (m, 4H); MS (DCI): 278 (M+H+), 295 (M+NH4+).
  • 2
  • [ 326-62-5 ]
  • [ 1112-67-0 ]
  • [ 75-26-3 ]
  • [ 81951-80-6 ]
YieldReaction ConditionsOperation in experiment
With sodium hydroxide; Step (a) Preparation of 2-fluoro-alpha-(1-methylethyl)benzeneacetonitrile A mixture of 2-fluorophenylacetonitrile (10.0 g, 74.1 mmoles), 50% aqueous sodium hydroxide (5.2 g), sodium hydroxide (741 mg), tetra-n-butylammonium chloride (3.3 g), and 2-bromopropane (10.0 g, 81.5 mmoles) was stirred rapidly while heating from room temperature to 60-65. The temperature was increased to 90-95 and so maintained for 1.0 hour. After cooling, the mixture was partitioned between diethyl ether and water. The organic layer was washed with brine, dried over sodium sulfate, filtered, and the solvent evaporated. Chromatography of the residue over silica gel using 30% methylene chloride-hexane as eluent gave a compound (9.35 g) as a water-white oil which was characterized by NMR, as follows: 1 H NMR(CDCl3) d 7.51-7.00 (m, 4H), 3.99 (d, 1H), 2.22 (m, 1H), 1.06 (d, 1H).
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