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[ CAS No. 192643-83-7 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 192643-83-7
Chemical Structure| 192643-83-7
Structure of 192643-83-7 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 192643-83-7 ]

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Product Citations

Product Details of [ 192643-83-7 ]

CAS No. :192643-83-7 MDL No. :MFCD18384538
Formula : C9H9NO Boiling Point : No data available
Linear Structure Formula :- InChI Key :VQXIXEAYMBFYMT-UHFFFAOYSA-N
M.W : 147.17 Pubchem ID :12181445
Synonyms :

Calculated chemistry of [ 192643-83-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.22
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 42.95
TPSA : 33.12 ?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) : -6.62 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.83
Log Po/w (XLOGP3) : 0.82
Log Po/w (WLOGP) : 0.9
Log Po/w (MLOGP) : 0.78
Log Po/w (SILICOS-IT) : 1.83
Consensus Log Po/w : 1.23

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.61
Solubility : 3.64 mg/ml ; 0.0247 mol/l
Class : Very soluble
Log S (Ali) : -1.1
Solubility : 11.8 mg/ml ; 0.0799 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.32
Solubility : 0.703 mg/ml ; 0.00478 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.96

Safety of [ 192643-83-7 ]

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 [ 192643-83-7 ]

* 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 [ 192643-83-7 ]

[ 192643-83-7 ] Synthesis Path-Downstream   1~9

  • 1
  • [ 1120-87-2 ]
  • [ 927-74-2 ]
  • [ 192643-83-7 ]
  • 2
  • [ 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).
  • 3
  • [ 7379-35-3 ]
  • [ 927-74-2 ]
  • [ 192643-83-7 ]
  • 4
  • [ 192643-83-7 ]
  • [ 192643-84-8 ]
  • 5
  • [ 192643-83-7 ]
  • {2-[2-(3,5-dimethyl-phenyl)-1<i>H</i>-indol-3-yl]-ethyl}-(4-pyridin-4-yl-butyl)-amine [ No CAS ]
  • 6
  • 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).
  • 7
  • [ 19524-06-2 ]
  • [ 927-74-2 ]
  • [ 192643-83-7 ]
  • 8
  • [ 192643-83-7 ]
  • [ 88940-76-5 ]
  • 9
  • [ 1120-87-2 ]
  • [ 192643-83-7 ]
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