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[ CAS No. 73258-94-3 ] {[proInfo.proName]}

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Chemical Structure| 73258-94-3
Chemical Structure| 73258-94-3
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Product Details of [ 73258-94-3 ]

CAS No. :73258-94-3 MDL No. :MFCD11643208
Formula : C9H11NO Boiling Point : -
Linear Structure Formula :- InChI Key :GWLFXUUYBRACSN-UHFFFAOYSA-N
M.W : 149.19 Pubchem ID :12862392
Synonyms :

Calculated chemistry of [ 73258-94-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.22
Num. rotatable bonds : 1
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 44.47
TPSA : 43.09 Ų

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) : -6.41 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.54
Log Po/w (XLOGP3) : 1.12
Log Po/w (WLOGP) : 1.4
Log Po/w (MLOGP) : 1.84
Log Po/w (SILICOS-IT) : 1.9
Consensus Log Po/w : 1.56

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.81
Solubility : 2.32 mg/ml ; 0.0156 mol/l
Class : Very soluble
Log S (Ali) : -1.62
Solubility : 3.59 mg/ml ; 0.0241 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.74
Solubility : 0.27 mg/ml ; 0.00181 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 73258-94-3 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P305+P351+P338-P330-P332+P313-P337+P313-P362-P403+P233-P405-P501 UN#:
Hazard Statements:H302-H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 73258-94-3 ]

* 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 [ 73258-94-3 ]

[ 73258-94-3 ] Synthesis Path-Downstream   1~33

  • 1
  • [ 21789-36-6 ]
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  • 3
  • [ 463-72-9 ]
  • [ 108-38-3 ]
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  • 4
  • [ 33108-92-8 ]
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  • 5
  • [ 108-38-3 ]
  • [ 51-79-6 ]
  • [ 73258-94-3 ]
  • [ 55321-98-7 ]
  • 6
  • [ 7664-93-9 ]
  • [ 21789-36-6 ]
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  • 7
  • [ 1140-14-3 ]
  • sodium amide [ No CAS ]
  • [ 71-43-2 ]
  • [ 73258-94-3 ]
  • [ 55-21-0 ]
  • 9
  • [ 21900-42-5 ]
  • ammonium carbonate [ No CAS ]
  • [ 73258-94-3 ]
  • 10
  • [ 108-38-3 ]
  • cyanic acid vapours [ No CAS ]
  • [ 73258-94-3 ]
  • 11
  • C19H21NO*F6P(1-)*H(1+) [ No CAS ]
  • [ 14174-09-5 ]
  • [ 73258-94-3 ]
  • C24H32O8*C28H30N2O*F6P(1-)*H(1+) [ No CAS ]
  • 12
  • [ 108-38-3 ]
  • [ 73258-94-3 ]
  • 13
  • [ 611-01-8 ]
  • [ 73258-94-3 ]
  • 14
  • [ 108-38-3 ]
  • air [ No CAS ]
  • [ 73258-94-3 ]
  • 15
  • AR chloroform [ No CAS ]
  • [ 21900-42-5 ]
  • [ 73258-94-3 ]
YieldReaction ConditionsOperation in experiment
A. 2,4-Dimethylbenzamide Saturated with anhydrous ammonia, a solution of 50 g (0.3 mole) of 2,4-dimethylbenzoyl chloride and 500 ml of AR chloroform, while maintaining a temperature of 15. Stirred for 20 min., then filtered, washed with cold distilled water and oven-dried at 60 to give 29.1 g, m.p. 184-186.
  • 16
  • AR carbon tetrachloride [ No CAS ]
  • [ 73258-94-3 ]
  • N-[dichlorophosphinyl]-2,4-dimethylbenzamide [ No CAS ]
YieldReaction ConditionsOperation in experiment
With formic acid; phosphorus pentachloride; B. N-[Dichlorophosphinyl]-<strong>[73258-94-3]2,4-dimethylbenzamide</strong> A suspension of 29 g (0.19 mole) of <strong>[73258-94-3]2,4-dimethylbenzamide</strong>, 40.5 g (0.19 mole) of phosphorus pentachloride and 300 ml of AR carbon tetrachloride was heated at 70 for 30 min. The solution was cooled to 30 and 9.2 g (0.19 mole) of 97% formic acid added dropwise. Stirring was continued for another 20 min., then the product was collected by filtration, washed with AR carbon tetrachloride and air-dried to give 30.5 g, m.p. decomposes upon standing.
  • 17
  • [ 73258-94-3 ]
  • [ 120329-58-0 ]
  • 2-(2,4-dimethylphenyl)-oxazolo[4,5:1,2][60]fullerene [ No CAS ]
YieldReaction ConditionsOperation in experiment
17% With [bis(acetoxy)iodo]benzene; iodine; In toluene; at 40.0℃; for 6.0h;Irradiation; General procedure: C60 (36.0 mg, 0.05 mmol), I2 (25.4 mg, 0.1 mmol), and 16 mL of dry toluene were added to a 25 mL one-neck flask. After dissolution under the ultrasound, PhI(OAc)2 (32.2 mg, 0.1 mmol) and amide (0.1 mmol) were added. The mixture was stirred at 40 C under the photo-irradiation of 250 W high pressure Hg lamp for 4-6 h until the completion of reaction (the distance from reaction flask to light source is 10 cm). The solvent was evaporated in vacuo and the residue was purified on a silica gel column with carbon disulfide as the eluent to give unreacted C60, subsequent elution with carbon disulfide / toluene in appropriate ratio to afford the fullerooxazoles 2.
  • 18
  • [ 89-74-7 ]
  • [ 73258-94-3 ]
  • 19
  • [ 2234-20-0 ]
  • [ 73258-94-3 ]
  • 20
  • [ 73258-94-3 ]
  • [ 123-54-6 ]
  • 4-methyl-5-acetyl-2-(2,4-dimethylphenyl)oxazole [ No CAS ]
  • 21
  • [ 15764-16-6 ]
  • [ 73258-94-3 ]
YieldReaction ConditionsOperation in experiment
92% With C17H17BrClN2RuSe(1+)*F6P(1-); hydroxylamine hydrochloride; sodium hydroxide; In toluene; at 100℃; for 12h; General procedure: In an oven-dried 100mL two-neck round bottom flask, amixture of aryl-aldehyde (1.0 mmol), NH2OH.HCl (1.0 mmol), NaOH (1.0 mmol), catalyst (0.1 mol%) and solvent (5 ml) were heated at 100 C with continuous stirring for 12 h in air. The progress of the reaction was continuously monitored by TLC until the maximum conversion of an aldehyde to the desired product observed. After completion, the reaction mixture was cooled to room temperature and extracted in ethyl acetate (2 25 mL). This extract was further washed with water and dried over anhydrous Na2SO4. The product was purified by column chromatography after removing the solventon a rotary evaporator under reduced pressure. All the desired product obtained as white solid was authenticated by HR-MS, 1H,and 13C{1H} NMR spectroscopy.
  • 22
  • [ 64-18-6 ]
  • [ 4214-28-2 ]
  • [ 73258-94-3 ]
  • 23
  • [ 73258-94-3 ]
  • [ 534-07-6 ]
  • C12H12ClNO [ No CAS ]
YieldReaction ConditionsOperation in experiment
at 130.0℃;Inert atmosphere; General procedure: A mixture of benzamides (1) (120 mmol) and 1,3-dichloroacetone (19.1 g, 150 mmol) was heated at 130 C for 1-2 h. After the mixture was cooled to room temperature, 150 mL of ethyl acetate was added and the mixture was washed twice with saturated Na2CO3 solution. The organic layer was dried over Na2SO4, filtered, and concentrated in vacuo to give intermediates 2, in 85-98% yield, without further purification.
  • 26
  • [ 73258-94-3 ]
  • C18H19ClN4S [ No CAS ]
  • 27
  • [ 73258-94-3 ]
  • C19H21ClN4S [ No CAS ]
  • 29
  • [ 73258-94-3 ]
  • [ 57182-70-4 ]
  • 30
  • [ 73258-94-3 ]
  • C12H12ClNS [ No CAS ]
  • 31
  • [ 73258-94-3 ]
  • C12H14N2S [ No CAS ]
  • 32
  • [ 73258-94-3 ]
  • C20H16N2O3 [ No CAS ]
  • 33
  • [ 4214-28-2 ]
  • [ 201230-82-2 ]
  • [ 73258-94-3 ]
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