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[ CAS No. 553-03-7 ] {[proInfo.proName]}

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Chemical Structure| 553-03-7
Chemical Structure| 553-03-7
Structure of 553-03-7 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 553-03-7 ]

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Product Details of [ 553-03-7 ]

CAS No. :553-03-7 MDL No. :MFCD00016722
Formula : C9H9NO Boiling Point : No data available
Linear Structure Formula :- InChI Key :TZOYXRMEFDYWDQ-UHFFFAOYSA-N
M.W : 147.17 Pubchem ID :64796
Synonyms :

Calculated chemistry of [ 553-03-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.22
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 46.54
TPSA : 29.1 ?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) : -6.25 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.6
Log Po/w (XLOGP3) : 1.34
Log Po/w (WLOGP) : 1.0
Log Po/w (MLOGP) : 1.45
Log Po/w (SILICOS-IT) : 2.14
Consensus Log Po/w : 1.5

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.0
Solubility : 1.47 mg/ml ; 0.00999 mol/l
Class : Soluble
Log S (Ali) : -1.55
Solubility : 4.12 mg/ml ; 0.028 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -3.15
Solubility : 0.105 mg/ml ; 0.000714 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.34

Safety of [ 553-03-7 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P280-P305+P351+P338 UN#:
Hazard Statements:H302-H315-H317-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 553-03-7 ]

* 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 [ 553-03-7 ]

[ 553-03-7 ] Synthesis Path-Downstream   1~4

  • 1
  • [ 2001-32-3 ]
  • [ 553-03-7 ]
  • 2
  • [ 7647-01-0 ]
  • [ 2001-32-3 ]
  • tin [ No CAS ]
  • [ 553-03-7 ]
  • 3
  • [ 553-03-7 ]
  • [ 253177-03-6 ]
  • 1-(1-phenethylpiperidin-3-ylmethyl)-3,4-dihydro-1H-quinolin-2-one [ No CAS ]
  • [ 309748-02-5 ]
YieldReaction ConditionsOperation in experiment
37% With NaH; In ethyl acetate; N,N-dimethyl-formamide; EXAMPLE 87 1-(1-Phenethylpiperidin-3-ylmethyl)-3,4-dihydro-1H-quinolin-2-one (130) To a solution of 3,4-dihydro-1H-quinolin-2-one (96 mg, 0.65 mmol) in 1.5 mL of DMF was added NaH (26 mg, 1 eq.). The mixture was stirred at room temperature for 45 min. <strong>[253177-03-6]3-Iodomethylpiperidine-1-carboxylic acid tert-butyl ester</strong> (200 mg, 0.62 mmol) in 0.5 mL of DMF was introduced slowly to the reaction mixture. The reaction was continued for 1 h. at room temperature. The mixture was diluted with 10 mL of EtOAc and washed with aqueous HCl (5%, 5 mL), NaHCO3 (sat., 5 mL), brine (10 mL), and dried over anhydrous sodium sulfate. After the solvent was removed, the remaining oily residue was purified by preparative thin layer chromatography (EtOAc/Hexane, 3:7) to afford 3-(2-oxo-3,4-dihydro-2H-quinolin-1-ylmethyl)piperidine-1-carboxylic acid tert-butyl ester (2) as a colorless oil (80 mg, 37%).
37% With NaH; In ethyl acetate; N,N-dimethyl-formamide; EXAMPLE 87 1-(1-phenethylpiperidin-3-ylmethyl)-3,4-dihydro-1H-quinolin-2-one (130) To a solution of 3,4-dihydro-1H-quinolin-2-one (96 mg, 0.65 mmol) in 1.5 mL of DMF was added NaH (26 mg, 1 eq.). The mixture was stirred at room temperature for 45 min. <strong>[253177-03-6]3-Iodomethylpiperidine-1-carboxylic acid tert-butyl ester</strong> (200 mg, 0.62 mmol) in 0.5 mL of DMF was introduced slowly to the reaction mixture. The reaction was continued for 1 h. at room temperature. The mixture was diluted with 10 mL of EtOAc and washed with aqueous HCl (5%, 5 mL), NaHCO3 (sat., 5 mL), brine (10 mL), and dried over anhydrous sodium sulfate. After the solvent was removed, the remaining oily residue was purified by preparative thin layer chromatography (EtOAc/Hexane, 3:7) to afford 3-(2-oxo-3,4-dihydro-2H-quinolin-1-ylmethyl)piperidine-1-carboxylic acid tert-butyl ester (2) as a colorless oil (80 mg, 37%).
  • 4
  • [ 6414-69-3 ]
  • [ 103-84-4 ]
  • [ 553-03-7 ]
YieldReaction ConditionsOperation in experiment
20% With silver(I) acetate; palladium diacetate; trifluoroacetic acid; at 120℃; for 24h;Sealed tube; Inert atmosphere; Schlenk technique; General procedure: A seal-tube (15 mL) initially fitted with a septum containing anilide 1 (0.5 mmol), Pd(OAc)2 (11.3 mg, 0.05 mmol, 10 mol%), and AgOAc (83.5 mg, 0.5 mmol) was evacuated and purged with N2 three times. TFA (4.0 mL), and ethyl 2-iodoacetate (2a; 160 mg, 0.75 mmol) were added to the system and the reaction mixture was stirred at 120 C for 24 h. The mixture was cooled to r.t. and filtered through a short Celite pad and washed with CH2Cl2 several times. The filtrate was concentrated under vacuum and purified on a silica gel column using hexane/EtOAc as eluent to give the corresponding pure oxindole product 3.
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