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5486-03-3 molecular structure
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ethyl 4-hydroxy-6,7-bis(2-methylpropoxy)quinoline-3-carboxylate

ChemBase ID: 179729
Molecular Formular: C20H27NO5
Molecular Mass: 361.43208
Monoisotopic Mass: 361.18892297
SMILES and InChIs

SMILES:
c1(c(c2c(nc1)cc(c(c2)OCC(C)C)OCC(C)C)O)C(=O)OCC
Canonical SMILES:
CCOC(=O)c1cnc2c(c1O)cc(c(c2)OCC(C)C)OCC(C)C
InChI:
InChI=1S/C20H27NO5/c1-6-24-20(23)15-9-21-16-8-18(26-11-13(4)5)17(25-10-12(2)3)7-14(16)19(15)22/h7-9,12-13H,6,10-11H2,1-5H3,(H,21,22)
InChIKey:
LVVXOXRUTDAKFE-UHFFFAOYSA-N

Cite this record

CBID:179729 http://www.chembase.cn/molecule-179729.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 4-hydroxy-6,7-bis(2-methylpropoxy)quinoline-3-carboxylate
IUPAC Traditional name
ethyl 4-hydroxy-6,7-bis(2-methylpropoxy)quinoline-3-carboxylate
Synonyms
Antagonal
Bonaid
Butoril
Buquinolate
CAS Number
5486-03-3
PubChem SID
164235639
PubChem CID
21651

DATA SOURCES

DATA SOURCES

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Data Source Data ID
PubChem 21651 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.763948  H Acceptors
H Donor LogD (pH = 5.5) 5.0107574 
LogD (pH = 7.4) 5.010697  Log P 5.010884 
Molar Refractivity 99.1489 cm3 Polarizability 39.894005 Å3
Polar Surface Area 77.88 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Application(s)
Anticoccidial agent for poultry expand Show data source
Protozoacide expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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  • • Spencer, C.F. et al., J. Med. Chem., 1966, 9, 934, (synth, pharmacol)
  • • Raines, T.V., Poultry Sci., 1968, 47, 1425, (rev)
  • • Egri, J. et al., Acta Chim. Acad. Sci. Hung., 1972, 73, 469; 74, 345; 351, (synth, pharmacol)
  • • Harris, N.D., Synthesis, 1972, 625, (synth)
  • • Lewis, R.J., Food Additives Handbook, Van Nostrand Reinhold International, New York, 1989, BOO632
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PATENTS

PATENTS

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INTERNET

INTERNET

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