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[ CAS No. 1620-55-9 ] {[proInfo.proName]}

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Chemical Structure| 1620-55-9
Chemical Structure| 1620-55-9
Structure of 1620-55-9 * Storage: {[proInfo.prStorage]}

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Product Details of [ 1620-55-9 ]

CAS No. :1620-55-9 MDL No. :MFCD00234969
Formula : C13H11NO Boiling Point : -
Linear Structure Formula :- InChI Key :ACULMSXMKICJIS-UHFFFAOYSA-N
M.W : 197.23 Pubchem ID :287104
Synonyms :

Calculated chemistry of [ 1620-55-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.08
Num. rotatable bonds : 3
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 58.92
TPSA : 29.96 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.01 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.81
Log Po/w (XLOGP3) : 2.11
Log Po/w (WLOGP) : 2.51
Log Po/w (MLOGP) : 1.68
Log Po/w (SILICOS-IT) : 3.22
Consensus Log Po/w : 2.27

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.79
Solubility : 0.323 mg/ml ; 0.00164 mol/l
Class : Soluble
Log S (Ali) : -2.37
Solubility : 0.842 mg/ml ; 0.00427 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.9
Solubility : 0.00249 mg/ml ; 0.0000126 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.36

Safety of [ 1620-55-9 ]

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

Application In Synthesis of [ 1620-55-9 ]

* 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 [ 1620-55-9 ]

[ 1620-55-9 ] Synthesis Path-Downstream   1~16

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  • [ 20443-98-5 ]
  • 2-[1-(2,6-dichloro-benzyl)-1<i>H</i>-[4]pyridylidene]-1-phenyl-ethanone; hydrobromide [ No CAS ]
  • 9
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  • 14
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YieldReaction ConditionsOperation in experiment
With ammonium chloride; sodium hexamethyldisilazane; In tetrahydrofuran; ethyl acetate; EXAMPLE 2 1-Phenyl-2-(4-pyridinyl)-ethanone and 1-Phenyl-2-bromo-2-(4-pyridinyl)-ethanone 1.0M Sodium bis(trimethylsilyl)amide (40 mL, 0.04 mol) in tetrahydrofuran was added drop-wise to a solution of 1.8 g (0.02 mol) of 4-picoline and 3.0 g (0.02 mol) of ethyl benzoate in 60 ml tetrahydrofuran by addition funnel under nitrogen atmosphere. After eighteen hours the reaction was quenched with saturated ammonium chloride solution, and the solvent removed in vacuo. The residue was extracted into 100 ml of ethyl acetate and washed 2*200 ml water, 1*100 ml brine, dried over sodium sulfate, filtered and concentrated in vacuo to give an oil. Trituration with ether gives 1.6 g of the product 1-phenyl-2-(4-pyridinyl)-ethanone. MH+ 198.
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  • [ 3337-46-0 ]
  • 16
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  • [ 3337-46-0 ]
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