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122794-99-4 molecular structure
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ethyl 6-bromo-4-hydroxyquinoline-3-carboxylate

ChemBase ID: 41632
Molecular Formular: C12H10BrNO3
Molecular Mass: 296.1167
Monoisotopic Mass: 294.98440519
SMILES and InChIs

SMILES:
c1(c(c2c(nc1)ccc(c2)Br)O)C(=O)OCC
Canonical SMILES:
CCOC(=O)c1cnc2c(c1O)cc(cc2)Br
InChI:
InChI=1S/C12H10BrNO3/c1-2-17-12(16)9-6-14-10-4-3-7(13)5-8(10)11(9)15/h3-6H,2H2,1H3,(H,14,15)
InChIKey:
IVZIOBTVAJBBAS-UHFFFAOYSA-N

Cite this record

CBID:41632 http://www.chembase.cn/molecule-41632.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 6-bromo-4-hydroxyquinoline-3-carboxylate
IUPAC Traditional name
ethyl 6-bromo-4-hydroxyquinoline-3-carboxylate
Synonyms
Ethyl 6-bromo-4-hydroxyquinoline-3-carboxylate
Ethyl 6-bromo-4-hydroxy-3-quinolinecarboxylate
CAS Number
122794-99-4
MDL Number
MFCD00173362
PubChem SID
162046395
PubChem CID
689824

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.346369  H Acceptors
H Donor LogD (pH = 5.5) 3.6063588 
LogD (pH = 7.4) 3.6058924  Log P 3.6063726 
Molar Refractivity 66.3569 cm3 Polarizability 26.595343 Å3
Polar Surface Area 59.42 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
326 - 329 °C expand Show data source
326-329°C expand Show data source
Storage Warning
Harmful/Irritant/Light Sensitive/Air Sensitive/Store under Argon expand Show data source
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
>95% expand Show data source
97% expand Show data source
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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