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[ CAS No. 723281-72-9 ] {[proInfo.proName]}

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Chemical Structure| 723281-72-9
Chemical Structure| 723281-72-9
Structure of 723281-72-9 * Storage: {[proInfo.prStorage]}

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Product Details of [ 723281-72-9 ]

CAS No. :723281-72-9 MDL No. :MFCD09909913
Formula : C9H4BrClN2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :KHKPVEMMXJCWGP-UHFFFAOYSA-N
M.W : 287.50 Pubchem ID :21984128
Synonyms :

Calculated chemistry of [ 723281-72-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 63.28
TPSA : 58.71 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.68 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.82
Log Po/w (XLOGP3) : 3.34
Log Po/w (WLOGP) : 3.56
Log Po/w (MLOGP) : 2.75
Log Po/w (SILICOS-IT) : 1.54
Consensus Log Po/w : 2.6

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.15
Solubility : 0.0202 mg/ml ; 0.0000701 mol/l
Class : Moderately soluble
Log S (Ali) : -4.25
Solubility : 0.0162 mg/ml ; 0.0000562 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -4.54
Solubility : 0.00823 mg/ml ; 0.0000286 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.02

Safety of [ 723281-72-9 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302+H312+H332-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 723281-72-9 ]

* 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 [ 723281-72-9 ]

[ 723281-72-9 ] Synthesis Path-Downstream   1~3

  • 1
  • [ 723281-72-9 ]
  • [ 1184919-69-4 ]
  • 3-(6-bromo-3-nitroquinolin-4-yl)aminocyclopentanol [ No CAS ]
YieldReaction ConditionsOperation in experiment
100% With triethylamine; In dichloromethane; at 20℃; for 2.5h; (XIX) Scheme XIX Intermediate 432: 3-(6-bromo-3-nitroquinolin-4-yl)aminocyclopentanol 1.69 g (5.9 mmol) of Compound 3 and 1.226 g (8.9 mmol) of <strong>[1184919-69-4]3-aminocyclopentanol hydrochloride</strong> (a mixture of cis and trans isomers) were dissolved in 20 ml of dichloromethane, added with 3.3 ml (23.6 mmol) of triethylamine, stirred at room temperature for 2.5 h to precipitate out solids, filtered, washed with a small amount of dichloromethane, and pumped to dryness to afford a yellow solid (2.154 g). Yield: 100%. LC-MS: 351.8, 353.8 [M+1]+, tR = 1.822 min.
  • 2
  • [ 723281-72-9 ]
  • [ 233764-32-4 ]
  • 4-((6-bromo-3-nitroquinolin-4-yl)amino)-1-methylcyclohexanol [ No CAS ]
YieldReaction ConditionsOperation in experiment
Intermediate 460: 4-((6-bromo-3-nitroquinolin-4-yl)amino)-1-methylcyclohexanol 0.5 g (2.6 mmol) of Intermediate 459 and 0.86 g (8.5 mmol) of triethylamine were added into 20 ml of dichloromethane, stirred for 10 min, and then added with 0.5 g (1.7 mmol) of Intermediate 3, and stirred at room temperature overnight. The reaction solution was evaporated to dryness and purified by passing through a silica gel column, and collected two product fractions, to afford 170 mg of yellow solid (a mixture of cis and trans isomers). LC-MS: 380,382 [M+1]+, tR = 2.036&2.107 min.
  • 3
  • [ 723281-72-9 ]
  • [ 42726-73-8 ]
  • 1-(tert-butyl) 3-methyl 2-(6-bromo-3-nitroquinolin-4-yl)malonate [ No CAS ]
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