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[ CAS No. 613-46-7 ] {[proInfo.proName]}

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Chemical Structure| 613-46-7
Chemical Structure| 613-46-7
Structure of 613-46-7 * Storage: {[proInfo.prStorage]}

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Product Details of [ 613-46-7 ]

CAS No. :613-46-7 MDL No. :MFCD00016807
Formula : C11H7N Boiling Point : -
Linear Structure Formula :- InChI Key :AZKDTTQQTKDXLH-UHFFFAOYSA-N
M.W : 153.18 Pubchem ID :11944
Synonyms :

Calculated chemistry of [ 613-46-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 48.66
TPSA : 23.79 ?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) : -5.33 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.97
Log Po/w (XLOGP3) : 2.68
Log Po/w (WLOGP) : 2.71
Log Po/w (MLOGP) : 2.48
Log Po/w (SILICOS-IT) : 2.98
Consensus Log Po/w : 2.56

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.09
Solubility : 0.123 mg/ml ; 0.000804 mol/l
Class : Soluble
Log S (Ali) : -2.83
Solubility : 0.226 mg/ml ; 0.00147 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.14
Solubility : 0.011 mg/ml ; 0.0000721 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.28

Safety of [ 613-46-7 ]

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 [ 613-46-7 ]

* 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 [ 613-46-7 ]

[ 613-46-7 ] Synthesis Path-Downstream   1~4

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YieldReaction ConditionsOperation in experiment
88% General procedure: A flame-dried resealable 2-5 mL Pyrex reaction vessel was charged with the solid reactant(s): (hetero)aryl nitriles 1 (1.0 mmol) and Cs2CO3 (1.5 mmol). The reaction vessel was capped with a rubber septum, and pyrrolidinone (2 mL per mmol [0.5 M]) was added through the septum. The septum was replaced with a teflon screwcap. The reaction vessel was sealed and heated at 130 °C for 2 h. The resulting suspension was cooled to room temperature and filtered through a pad of celite eluting with CH2Cl2/MeOH (7:3), and the inorganic salts were removed. The filtrate was concentrated and purification of the residue by silica gel column chromatography gave the desired product.
88% With water; at 110℃; for 6h; General procedure: Two milli liter water at room temperature was added to astirred mixture of nitrile (1mmol) and catalyst (40mg) thenheated with an oil bath maintained at 110°C, and stirred. After completion of the reaction (monitored by TLC), thecatalyst was removed from the reaction mixture by externalmagnet. Then the mixture was extracted with ethyl acetate,subsequently purified by column chromatography on silicagel to provide the corresponding amide products.
70%Chromat. With [Ru(CO)(pyridoxal-4-methyl-thiosemicarbazide hydrochloride)(triphenylphosphine)2]; In methanol; water; at 80℃; for 1h;Catalytic behavior; General procedure: Organic nitrile (1 mmol) and distilled water (1 mL) were sequentially added to 3 mL methanol solution of the ruthenium catalyst (0.3 molpercent) and the reaction mixture was stirred at 80°C. After completion of reaction, the catalyst was extracted from the reaction mixture by the addition of CH2Cl2/petroleum ether followed by filtration. The filtrate was subjected to GC analysis and the product was identified and determined with authentic samples
With C40H45ClN3O2PRu; In methanol; water; at 20℃; for 4h;Inert atmosphere; Schlenk technique; Green chemistry;Catalytic behavior; General procedure: Organic nitrile (1 mmol) and distilled water (1 mL) were sequentially added to 3 mL methanol solution of the [Ru?NHC] catalyst (0.5 molpercent) and the reaction mixture was stirred at room temperature. The progress of the reaction in each case was monitored by TLC analysis. After completion of reaction the catalyst was extracted from the reaction mixture by the addition of CH2Cl2/petroleum ether followed by filtration. The filtrate was subjected to GC analysis and the product was identified with authentic samples.

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  • [ 613-81-0 ]
  • 4
  • [ 151-50-8 ]
  • [ 532-02-5 ]
  • [ 613-46-7 ]
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