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[ CAS No. 247940-06-3 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 247940-06-3
Chemical Structure| 247940-06-3
Structure of 247940-06-3 * Storage: {[proInfo.prStorage]}

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Product Details of [ 247940-06-3 ]

CAS No. :247940-06-3 MDL No. :MFCD01862441
Formula : C24H31P Boiling Point : No data available
Linear Structure Formula :(C6H11)2P(C6H4C6H5) InChI Key :LCSNDSFWVKMJCT-UHFFFAOYSA-N
M.W : 350.48 Pubchem ID :2734216
Synonyms :
Chemical Name :2-(Dicyclohexylphosphino)biphenyl

Calculated chemistry of [ 247940-06-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 25
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.5
Num. rotatable bonds : 4
Num. H-bond acceptors : 0.0
Num. H-bond donors : 0.0
Molar Refractivity : 114.0
TPSA : 13.59 ?2

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -3.65 cm/s

Lipophilicity

Log Po/w (iLOGP) : 4.28
Log Po/w (XLOGP3) : 6.74
Log Po/w (WLOGP) : 7.13
Log Po/w (MLOGP) : 6.33
Log Po/w (SILICOS-IT) : 7.23
Consensus Log Po/w : 6.34

Druglikeness

Lipinski : 1.0
Ghose : None
Veber : 0.0
Egan : 1.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -6.35
Solubility : 0.000156 mg/ml ; 0.000000446 mol/l
Class : Poorly soluble
Log S (Ali) : -6.83
Solubility : 0.0000518 mg/ml ; 0.000000148 mol/l
Class : Poorly soluble
Log S (SILICOS-IT) : -7.86
Solubility : 0.00000487 mg/ml ; 0.0000000139 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 4.31

Safety of [ 247940-06-3 ]

Signal Word:Warning Class:
Precautionary Statements:P280-P305+P351+P338 UN#:
Hazard Statements:H302 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 247940-06-3 ]

* 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 [ 247940-06-3 ]

[ 247940-06-3 ] Synthesis Path-Downstream   1~3

  • 1
  • [ 568577-88-8 ]
  • [ 905590-33-2 ]
  • aqueous potassium carbonate [ No CAS ]
  • [ 247940-06-3 ]
  • 4-(3,4-diethoxyphenyl)-N-[4-(4-(morpholin-4-yl)phenyl)-6-phenylpyridin-2-yl]-4-oxobutanamide [ No CAS ]
YieldReaction ConditionsOperation in experiment
tris-(dibenzylideneacetone)dipalladium(0); Example 129 4-(3,4-diethoxyphenyl)-N-[4-(4-(morpholin-4-yl)phenyl)-6-phenylpyridin-2-yl]-4-oxobutanamide Using N-(4-chloro-6-phenylpyridin-2-yl)-4-(3,4-diethoxyphenyl)-4-oxobutanamide obtained in Example 43-(3) (22.6 mg), tris(dibenzylideneacetone)dipalladium (1.1 mg), biphenyl-2-yl(dicyclohexyl)phosphine (1.8 mg), 1N aqueous potassium carbonate solution (0.1 mL) and <strong>[568577-88-8]4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]morpholine</strong> (36.1 mg) as starting materials and in the same manner as in Example 119, 4-(3,4-diethoxyphenyl)-N-[4-(4-(morpholin-4-yl)phenyl)-6-phenylpyridin-2-yl]-4-oxobutanamide (12.8 mg) was obtained. HPLC (220 nm) purity 90% (retention time 1.93 min) MS (ESI+, m/e) 580 (M+H)
  • 2
  • [ 568577-88-8 ]
  • [ 905590-58-1 ]
  • aqueous potassium carbonate [ No CAS ]
  • [ 247940-06-3 ]
  • 4-(2,3-dihydro-1-benzofuran-5-yl)-N-[4-(4-(morpholin-4-yl)phenyl)-6-phenylpyridin-2-yl]-4-oxobutanamide [ No CAS ]
YieldReaction ConditionsOperation in experiment
tris-(dibenzylideneacetone)dipalladium(0); Example 160 4-(2,3-dihydro-1-benzofuran-5-yl)-N-[4-(4-(morpholin-4-yl)phenyl)-6-phenylpyridin-2-yl]-4-oxobutanamide Using N-(4-chloro-6-phenylpyridin-2-yl)-4-(2,3-dihydro-1-benzofuran-5-yl)-4-oxobutanamide obtained in Example 114-(1) (20.3 mg), tris(dibenzylideneacetone)dipalladium (1.1 mg), biphenyl-2-yl(dicyclohexyl)phosphine (1.8 mg), 1N aqueous potassium carbonate solution (0.1 mL) and <strong>[568577-88-8]4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]morpholine</strong> (36.1 mg) as starting materials and in the same manner as in Example 119, 4-(2,3-dihydro-1-benzofuran-5-yl)-N-[4-(4-(morpholin-4-yl)phenyl)-6-phenylpyridin-2-yl]-4-oxobutanamide (8.6 mg) was obtained. HPLC (220 nm) purity 89% (retention time 1.86 min) MS (ESI+, m/e) 534 (M+H)
  • 3
  • [ 328-72-3 ]
  • [ 247940-06-3 ]
  • 2-dicyclohexylphosphino-2',6'-bis(3,5-ditrifluoromethylphenyl)biphenyl [ No CAS ]
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