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[ CAS No. 56-37-1 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 56-37-1
Chemical Structure| 56-37-1
Structure of 56-37-1 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 56-37-1 ]

Related Doc. of [ 56-37-1 ]

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Product Details of [ 56-37-1 ]

CAS No. :56-37-1 MDL No. :MFCD00011824
Formula : C13H22ClN Boiling Point : No data available
Linear Structure Formula :- InChI Key :HTZCNXWZYVXIMZ-UHFFFAOYSA-M
M.W : 227.77 Pubchem ID :66133
Synonyms :

Calculated chemistry of [ 56-37-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.54
Num. rotatable bonds : 5
Num. H-bond acceptors : 0.0
Num. H-bond donors : 0.0
Molar Refractivity : 68.48
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) : -8.45 cm/s

Lipophilicity

Log Po/w (iLOGP) : -1.5
Log Po/w (XLOGP3) : -1.07
Log Po/w (WLOGP) : -0.08
Log Po/w (MLOGP) : -0.08
Log Po/w (SILICOS-IT) : 2.87
Consensus Log Po/w : 0.02

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.54
Solubility : 65.1 mg/ml ; 0.286 mol/l
Class : Very soluble
Log S (Ali) : 1.56
Solubility : 8250.0 mg/ml ; 36.2 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : -5.24
Solubility : 0.00132 mg/ml ; 0.00000581 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.04

Safety of [ 56-37-1 ]

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

Application In Synthesis of [ 56-37-1 ]

* 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 [ 56-37-1 ]

[ 56-37-1 ] Synthesis Path-Downstream   1~6

  • 1
  • [ 82104-74-3 ]
  • [ 56-37-1 ]
  • 2-chloromethyl-4-cyano-benzoyl chloride [ No CAS ]
YieldReaction ConditionsOperation in experiment
With trifluoroborane diethyl ether; In thionyl chloride; Example 1 2-Chloromethyl-4-cyano-benzoyl chloride 1-Oxo-1,3-dihydro-isobenzofuran-5-carbonitrile (25 g), boron trifluoride etherate (0.8ml), and benzyl triethyl ammonium chloride (0.72 g) were suspended in thionyl chloride (92 ml) and heated to reflux for 17 hours. Excess thionyl chloride was removed by distillation under nitrogen to give an internal temperature of 95° C., and heating to reflux was continued for another 24 hours. The product was purified by distillation under reduced pressure. Yield: 27.5 g, 92percent. Melting point 44 -44.5 C. 1H NMR (CDCl3, 400 MHz): 4.83 (2H, s), 7.74 (1H, dd, J=1, 8 Hz), 7.89 (1H, d, J=1 Hz), 8.25 (1H, d, J=8 Hz). 13C NMR (CDCl3, 100 MHz): 42.7, 116.8, 118.0, 132.2, 133.8, 134.0, 135.7, 140.0, 166.9. IR (KBr): v 3108, 3077, 2963, 2239, 1755, 1604, 1298, 1195, 1103, 944, 935, 840 cm-1.
With thionyl chloride; trifluoroborane diethyl ether; In 5,5-dimethyl-1,3-cyclohexadiene; Example 2 2-Chloromethyl-4-cyano-benzoyl chloride 1-Oxo-1,3-dihydro-isobenzofuran-5-carbonitrile (80 g), boron trifluoride etherate (4,4 ml), benzyltriethyl ammonium chloride (9,2 g), and thionyl chloride (55 ml) were suspended in xylene (320 ml). The mixture was heated to reflux for 4 hours and volatiles were removed under reduced pressure. The product was purified by distillation under high vacuum. Yield: 78,2 g, 73percent. Melting point 44 -44.5° C. 1H NMR (CDCl3, 400 MHz): 4.83 (2H, s), 7.74 1H, dd, J=1, 8 Hz), 7.89 1H, d, J=1 Hz), 8.25 1H, d, J=8 Hz). 13C NMR (CDCl3, 100 MHz): 42.7, 116.8, 118.0, 132.2, 133.8, 134.0, 135.7, 140.0, 166.9. IR (KBr): v 3108, 3077, 2963, 2239, 1755, 1604, 1298, 1195, 1103, 944, 935, 840 cm-1.
  • 2
  • [ 89282-12-2 ]
  • [ 56-37-1 ]
  • [ 165547-79-5 ]
YieldReaction ConditionsOperation in experiment
With trichlorophosphate; In acetonitrile; Step A: 4-Chloro-2-hydroxy-3-nitropyridine Phosphorous oxychloride (63.4 mL, 0.68 mol) was added dropwise to a stirred mixture of 2,4-dihydroxy-3-nitropyridine (28.92 g, 0.17 mol) and benzyl triethylammonium chloride (155 g, 0.68 mol) in acetonitrile (560 mL). The reaction mixture was warmed to 60 C. for 1 h then was heated to reflux for 1 h. The reaction was cooled and the volatiles were evaporated in vacuo. An ice/water slurry (500 mL) was added to the residual oil and the mixture was stirred for 3 h at 0 C. The solids were collected by filtration, washing with water and hexanes to give the title compound as a solid; NMR (CD3 OD); d 2.33 (s, 3H), 6.39 (s, 1H).
  • 3
  • [ 56-37-1 ]
  • [ 85290-78-4 ]
  • diethyl 1,1'-methylenebis(5-methyl-pyrazole-4-carboxylate) [ No CAS ]
  • 4
  • [ 56-37-1 ]
  • [ 85290-78-4 ]
  • diethyl 1,2'-methylenebis(3-methyl-pyrazole-4-carboxylate) [ No CAS ]
  • 5
  • [ 56-37-1 ]
  • [ 85290-78-4 ]
  • diethyl 1,1'-methylenebis(3-methyl-pyrazole-4-carboxylate) [ No CAS ]
  • 6
  • [ 1075-35-0 ]
  • [ 56-37-1 ]
  • 3,6-dichloro-2-methylquinoline [ No CAS ]
YieldReaction ConditionsOperation in experiment
With sodium hydroxide; In chloroform; water; at 0 - 20℃; for 17h; To a solution of <strong>[1075-35-0]5-chloro-2-methyl-1H-indole</strong> (5.00 g, 30.3 mmol) and TEBAC (0.60 g, 0.300 mmol) in CHCl3 (150 ml) was added, at 0 C., NaOH in water. The mixture was stirred at 0 C. for 3 h and then at RT for 14 h. The reaction mixture was then added gradually to ice-water and extracted with chloroform. The organic phase was washed with water, dried over Na2SO4 and concentrated on a rotary evaporator. The residue was purified by column chromatography purification with a hexane/ethyl acetate gradient as eluent. MH+: 212; 1H-NMR (400 MHz, CDCl3): δ 2.78 (s, 3H), 7.58-7.61 (dd, J=2.32 & 9.0 Hz, 1H), 7.68-7.69 (d, J=2.28 Hz, 1H), 7.91-7.94 (d, J=9.0 Hz, 1H), 8.01 (s, 1H).
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