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[ CAS No. 7560-83-0 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
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Inaccessible (Haz class 6.1), International USD 150+
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Chemical Structure| 7560-83-0
Chemical Structure| 7560-83-0
Structure of 7560-83-0 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 7560-83-0 ]

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Product Details of [ 7560-83-0 ]

CAS No. :7560-83-0 MDL No. :MFCD00014289
Formula : C13H25N Boiling Point : -
Linear Structure Formula :CH3N(C6H11)2 InChI Key :GSCCALZHGUWNJW-UHFFFAOYSA-N
M.W : 195.34 Pubchem ID :24210
Synonyms :
Chemical Name :N-Cyclohexyl-N-methylcyclohexanamine

Calculated chemistry of [ 7560-83-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 2
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 63.27
TPSA : 3.24 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -4.86 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.18
Log Po/w (XLOGP3) : 3.71
Log Po/w (WLOGP) : 3.58
Log Po/w (MLOGP) : 3.29
Log Po/w (SILICOS-IT) : 2.87
Consensus Log Po/w : 3.33

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 : 0.108 mg/ml ; 0.000554 mol/l
Class : Soluble
Log S (Ali) : -3.47
Solubility : 0.0663 mg/ml ; 0.00034 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.48
Solubility : 0.647 mg/ml ; 0.00331 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 1.55

Safety of [ 7560-83-0 ]

Signal Word:Danger Class:8
Precautionary Statements:P501-P270-P264-P280-P303+P361+P353-P301+P330+P331-P363-P301+P312+P330-P304+P340+P310-P305+P351+P338+P310-P405 UN#:2735
Hazard Statements:H302-H314 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 7560-83-0 ]

* 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 [ 7560-83-0 ]

[ 7560-83-0 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 38696-20-7 ]
  • [ 7560-83-0 ]
  • [ 292638-85-8 ]
  • [ 131274-22-1 ]
  • [ 545426-64-0 ]
YieldReaction ConditionsOperation in experiment
178 mg (56%) tris-(dibenzylideneacetone)dipalladium(0); In 1,4-dioxane; Step A (2E)-3-(2-Phenyl-5-pyrimidinyl)-2-propenoic Acid Methyl Ester Dioxane (1.3 mL) was added to a mixture of <strong>[38696-20-7]5-bromo-2-phenylpyrimidine</strong> (310 mg, 1.32 mmol, prepared as described in Org. Lett. 2002, 4, 513), tri-t-butylphosphonium tetrafluoroborate (11 mg, 0.038 mmol), and tris(dibenzylideneacetone)dipalladium(0) (18 mg, 0.020 mmol). N-Methyldicyclohexylamine (0.31 mL, 1.45 mmol) and methyl acrylate (0.24 mL, 2.67 mmol) were added and the mixture was stirred for 72 h at room temperature. The mixture was diluted with ethyl acetate, filtered through a small plug of silica gel which was washed with additional ethyl acetate, and the combined filtrates were concentrated. The residue was triturated with 5:1 hexane/ethyl acetate and the solid was filtered and dried in vacuo to provide 178 mg (56percent) of the title compound as an off-white solid. MS 241 (M+H)+.
  • 2
  • [ 7560-83-0 ]
  • [ 623-70-1 ]
  • [ 131274-22-1 ]
  • [ 210354-17-9 ]
  • [ 545426-62-8 ]
YieldReaction ConditionsOperation in experiment
0.47 g (70%) tris-(dibenzylideneacetone)dipalladium(0); In 1,4-dioxane; Step A (2E)-3-[4-(2-Pyrimidinyl)phenyl]-2-butenoic Acid Ethyl Ester Dioxane (2 mL) was added to a mixture of 2-(4-bromophenyl)pyrimidine (0.59 g, 2.51 mmol, prepared as described in U.S. Pat. No. 5,780,473), tri-t-butylphosphonium tetrafluoroborate (36 mg, 0.12 mmol), and tris(dibenzylideneacetone)dipalladium(0) (57 mg, 0.062 mmol). N-Methyldicyclohexylamine (0.64 mL, 2.99 mmol) and ethyl crotonate (0.62 mL, 4.99 mmol) were added and the mixture was stirred for 18 h at room temperature. The mixture was diluted with ethyl acetate, filtered through a small plug of silica gel which was washed with additional ethyl acetate, and the combined filtrates were concentrated. Purification by chromatography (SiO2, 5:1 hexane/ethyl acetate) provided 0.47 g (70percent) of the title compound as an off-white solid. MS 269 (M+H)+.
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