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[ CAS No. 5264-15-3 ] {[proInfo.proName]}

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Chemical Structure| 5264-15-3
Chemical Structure| 5264-15-3
Structure of 5264-15-3 * Storage: {[proInfo.prStorage]}

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Product Details of [ 5264-15-3 ]

CAS No. :5264-15-3 MDL No. :MFCD03265696
Formula : C9H13NO Boiling Point : No data available
Linear Structure Formula :- InChI Key :HFGNRLFZUNCBPF-UHFFFAOYSA-N
M.W : 151.21 Pubchem ID :2784655
Synonyms :

Calculated chemistry of [ 5264-15-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.44
Num. rotatable bonds : 4
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 44.79
TPSA : 33.12 Ų

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) : -6.58 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.84
Log Po/w (XLOGP3) : 0.9
Log Po/w (WLOGP) : 1.4
Log Po/w (MLOGP) : 0.87
Log Po/w (SILICOS-IT) : 2.16
Consensus Log Po/w : 1.43

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.48
Solubility : 4.96 mg/ml ; 0.0328 mol/l
Class : Very soluble
Log S (Ali) : -1.18
Solubility : 9.98 mg/ml ; 0.066 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -3.05
Solubility : 0.134 mg/ml ; 0.000889 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.17

Safety of [ 5264-15-3 ]

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

Application In Synthesis of [ 5264-15-3 ]

* 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 [ 5264-15-3 ]

[ 5264-15-3 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 192643-83-7 ]
  • [ 5264-15-3 ]
YieldReaction ConditionsOperation in experiment
In methanol; Step B 4-(4-Pyridyl)-butan-1-ol <strong>[192643-83-7]4-(4-Pyridyl)-3-butyn-1-ol</strong> (3.5 g) was dissolved in methanol (100 mL) in a Parr hydrogenation bottle and platinum (IV) oxide [Adams' Catalyst] (0.3 g) was added. The Parr bottle was placed on a Parr hydrogenation apparatus and the solution hydrogenated at 40 psi for 2.5 h after which time the starting material had been judged to be consumed by TLC. The spent catalyst was removed by filtration through a Celite pad and the pad carefully washed with more methanol. The combined filtrates were evaporated under reduced pressure on a rotary evaporator and the oily residues then subjected to column chromatography on a short silica column using neat ethyl acetate as the eluant to provide the title compound (3.0 g).
In methanol; Step B 4-(4-pyridyl)-butan-1-ol <strong>[192643-83-7]4-(4-Pyridyl)-3-butyn-1-ol</strong> (3.5g) was dissolved in methanol (100 mL) in a Parr hydrogenation bottle and platinum (IV) oxide [Adams' Catalyst] (0.3g) was added. The Parr bottle was placed on a Parr hydrogenation apparatus and the solution hydrogenated at 40 psi for 2.5 h after which time the starting material had been judged to be consumed by TLC. The spent catalyst was removed by filtration through a Celite pad and the pad carefully washed with more methanol. The combined filtrates were evaporated under reduced pressure on a rotary evaporator and the oily residues then subjected to column chromatography on a short silica column using neat ethyl acetate as the eluant to provide the title compound (3.0 g).
  • 2
  • platinum (IV) oxide ›Adams' Catalyst [ No CAS ]
  • [ 192643-83-7 ]
  • [ 5264-15-3 ]
YieldReaction ConditionsOperation in experiment
In methanol; Step B 4-(4-pyridyl)-butan-1-ol <strong>[192643-83-7]4-(4-Pyridyl)-3-butyn-1-ol</strong> (3.5 g) was dissolved in methanol (100 mL) in a Parr hydrogenation bottle and platinum (IV) oxide ?Adams' Catalyst! (0.3 g) was added. The Parr bottle was placed on a Parr hydrogenation apparatus and the solution hydrogenated at 40 psi for 2.5 h after which time the starting material had been judged to be consumed by TLC. The spent catalyst was removed by filtration through a Celite pad and the pad carefully washed with more methanol. The combined filtrates were evaporated under reduced pressure on a rotary evaporator and the oily residues then subjected to column chromatography on a short silica column using neat ethyl acetate as the eluant to provide the title compound (3.0 g).
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