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[ CAS No. 4360-63-8 ] {[proInfo.proName]}

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Chemical Structure| 4360-63-8
Chemical Structure| 4360-63-8
Structure of 4360-63-8 * Storage: {[proInfo.prStorage]}

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Product Details of [ 4360-63-8 ]

CAS No. :4360-63-8 MDL No. :MFCD00003214
Formula : C4H7BrO2 Boiling Point : -
Linear Structure Formula :- InChI Key :CKIIJIDEWWXQEA-UHFFFAOYSA-N
M.W : 167.00 Pubchem ID :78068
Synonyms :

Calculated chemistry of [ 4360-63-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 7
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 29.27
TPSA : 18.46 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -9.65 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.82
Log Po/w (XLOGP3) : -3.29
Log Po/w (WLOGP) : 0.75
Log Po/w (MLOGP) : 0.43
Log Po/w (SILICOS-IT) : 1.7
Consensus Log Po/w : 0.28

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 3.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : 1.26
Solubility : 3060.0 mg/ml ; 18.3 mol/l
Class : Highly soluble
Log S (Ali) : 3.48
Solubility : 499000.0 mg/ml ; 2990.0 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : -1.21
Solubility : 10.3 mg/ml ; 0.0617 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.51

Safety of [ 4360-63-8 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P501-P210-P264-P280-P302+P352-P370+P378-P337+P313-P305+P351+P338-P362+P364-P332+P313-P403+P235 UN#:N/A
Hazard Statements:H315-H319-H227 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 4360-63-8 ]

* 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 [ 4360-63-8 ]

[ 4360-63-8 ] Synthesis Path-Downstream   1~4

  • 1
  • [ 4360-63-8 ]
  • [ 20146-59-2 ]
  • [ 917835-14-4 ]
YieldReaction ConditionsOperation in experiment
To 20 mL of an N,N-dimethylformamide solution containing 540 mg of <strong>[20146-59-2]4-chloroquinolin-2(1H)-one</strong>, 376 mg of 60% sodium hydride was added, and the mixture was stirred at room temperature for 1 hour. Thereto was added 3.2 mL of 2-bromomethyl-1,3-dioxolane, and the mixture was stirred at 90C for 16 hours. The reaction mixture was cooled to room temperature, and then ethyl acetate and 1 mol/L hydrochloric acid were added thereto. The organic layer was separated, the resultant solution was washed sequentially with water and an aqueous saturated sodium chloride solution and dried over anhydrous magnesium sulfate, and the solvent was removed under reduced pressure. The residue thus obtained was purified by silica gel column chromatography [silica gel; Silica gel 60 manufactured by Kanto Chemical Co., Inc., eluent; ethyl acetate : hexane = 1 : 1] to obtain 165 mg of a white solid, 1-(1,3-dioxolan-2-ylmethyl)-<strong>[20146-59-2]4-chloroquinolin-2(1H)-one</strong>. 1H-NMR (CDCl3) delta: 3.84-3.92 (2H, m), 3.99-4.05 (2H, m), 4.54 (2H, d, J=4.4 Hz), 5.25 (1H, t, J=4.4 Hz), 6.91 (1H, s), 7.24-7.37 (1H, m), 7.60-7.68 (2H, m), 8.02 (1H, d, J=7.9 Hz)
  • 2
  • [ 4360-63-8 ]
  • [ 101382-55-2 ]
  • [ 917833-22-8 ]
YieldReaction ConditionsOperation in experiment
To 30 mL of an N,N-dimethylformamide solution containing 1.5 g of <strong>[101382-55-2]7-methoxy-2-oxo-1,2-dihydroquinoline-3-carbaldehyde</strong>, 0.32 g of 60% sodium hydride was added, and the mixture was stirred at 50C for 30 minutes. Thereto was added 1.53 mL of 2-bromomethyl-1,3-dioxolane, and the reaction mixture was stirred at 80 to 90C for 2 hours. Thereto was added 1.53 mL of 2-bromomethyl-1,3-dioxolane, and the reaction mixture was stirred for 3 hours and 30 minutes. Water and ethyl acetate were then added thereto, and the reaction mixture was adjusted to pH 1.5 with 6 mol/L hydrochloric acid. The organic layer was separated, and the aqueous layer was extracted twice with ethyl acetate. The organic layer and the extract were combined, the resultant solution was washed with an aqueous saturated sodium chloride solution and dried over anhydrous magnesium sulfate, and the solvent was removed under reduced pressure. The residue thus obtained was added with a mixed solution of diethyl ether and ethyl acetate, and a solid substance collected by filtration, and then purified by silica gel column chromatography [eluent; chloroform] to obtain 0.35 g of a yellow solid, 1-(1,3-dioxolan-2-ylmethyl)-<strong>[101382-55-2]7-methoxy-2-oxo-1,2-dihydroquinoline-3-carbaldehyde</strong>. 1H-NMR (CDCl3) delta: 3.88-3.93 (2H, m), 3.95 (3H, s), 4.00-4.10 (2H, m), 4.56 (2H, d, J=4.3 Hz), 5.26 (1H, t, J=4.3 Hz), 6.88 (1H, dd, J=8.8, 2.2 Hz), 7.09 (1H, d, J=2.2 Hz), 7.63 (1H, d, J=8.8 Hz), 8.32 (1H, s), 10.42 (1H, s)
  • 3
  • [ 4360-63-8 ]
  • [ 610791-05-4 ]
  • C14H23NO6 [ No CAS ]
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