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[ CAS No. 68050-37-3 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 68050-37-3
Chemical Structure| 68050-37-3
Structure of 68050-37-3 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 68050-37-3 ]

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Product Citations

Product Details of [ 68050-37-3 ]

CAS No. :68050-37-3 MDL No. :MFCD16659152
Formula : C9H7ClN2 Boiling Point : No data available
Linear Structure Formula :- InChI Key :LFNYFPRSHXRDDH-UHFFFAOYSA-N
M.W : 178.62 Pubchem ID :14067426
Synonyms :

Calculated chemistry of [ 68050-37-3 ]      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 : 1.0
Molar Refractivity : 51.16
TPSA : 38.91 ?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) : -5.64 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.77
Log Po/w (XLOGP3) : 2.47
Log Po/w (WLOGP) : 2.48
Log Po/w (MLOGP) : 2.16
Log Po/w (SILICOS-IT) : 2.36
Consensus Log Po/w : 2.25

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.12
Solubility : 0.135 mg/ml ; 0.000758 mol/l
Class : Soluble
Log S (Ali) : -2.93
Solubility : 0.209 mg/ml ; 0.00117 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.96
Solubility : 0.0198 mg/ml ; 0.000111 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.65

Safety of [ 68050-37-3 ]

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 [ 68050-37-3 ]

* 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 [ 68050-37-3 ]

[ 68050-37-3 ] Synthesis Path-Downstream   1~5

  • 1
  • [ 70-23-5 ]
  • [ 68050-37-3 ]
  • [ 113508-51-3 ]
YieldReaction ConditionsOperation in experiment
With methyloxirane; In 1,2-dimethoxyethane; ethanol; EXAMPLE 29 ethyl 6-chloroimidazo-[1,2-a]-quinoline-2-carboxylate 140 mg of <strong>[68050-37-3]2-amino-5-chloroquinoline</strong> were dissolved in 2.5 ml of dimethoxyethane and then a mixture of 170 mg of ethyl bromopyruvate and 30 mg of propylene oxide was added. The mixture was stirred at room temperature for 2 hours and 2 ml of ether were added. Then, the mixture was cooled in ice and the precipitated quaternary salt was filtered off, was dissolved in 5 ml of ethanol and the solution was heated at reflux for 2 hours. Then, the solvent was removed under vacuum and the residue was partitioned between sodium bicarbonate solution and chloroform. The chloroform solution was dried over magnesium sulfate and was evaporated to dryness. The residue was chromatographed over silica with chloroform as eluent and the purified product was recrystallized from ethyl acetate/petroleum ether to obtain colorless needles of ethyl 6-chloroimidazo-[1,2-a]-quinoline-2-carboxylate melting at 193-194 C. I.R. (KBr Disc): 3145 cm-1 (C--H1 stretch) 1707 cm-1 (Ester C=O) Analysis: C14 H11 N2 Cl O2. Calculated: %C 61.21; %H 4.04; %N 10.20; Found: C 61.13; H 4.05; N 10.07
  • 2
  • [ 769-11-9 ]
  • [ 107-13-1 ]
  • [ 68050-37-3 ]
  • 3
  • [ 59412-12-3 ]
  • [ 68050-37-3 ]
  • 4
  • [ 130277-32-6 ]
  • [ 68050-37-3 ]
  • (2'R)-cis-5-[2',5'-dihydro-4'-(tert-butyldiphenylsilyl)oxy-2'-furanyl]-2-aminoquinoline [ No CAS ]
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