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622369-35-1 molecular structure
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ethyl 7-fluoro-6-methoxy-4-oxo-1,4-dihydroquinoline-3-carboxylate

ChemBase ID: 169180
Molecular Formular: C13H12FNO4
Molecular Mass: 265.2370832
Monoisotopic Mass: 265.07503609
SMILES and InChIs

SMILES:
Fc1c(cc2c(c1)[nH]cc(c2=O)C(=O)OCC)OC
Canonical SMILES:
CCOC(=O)c1c[nH]c2c(c1=O)cc(c(c2)F)OC
InChI:
InChI=1S/C13H12FNO4/c1-3-19-13(17)8-6-15-10-5-9(14)11(18-2)4-7(10)12(8)16/h4-6H,3H2,1-2H3,(H,15,16)
InChIKey:
FUJNUQDCBRIKRF-UHFFFAOYSA-N

Cite this record

CBID:169180 http://www.chembase.cn/molecule-169180.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 7-fluoro-6-methoxy-4-oxo-1,4-dihydroquinoline-3-carboxylate
IUPAC Traditional name
ethyl 7-fluoro-6-methoxy-4-oxo-1H-quinoline-3-carboxylate
Synonyms
Ethyl 7-Fluoro-6-methoxy-4-oxo-1,4-dihydro-3-quinolinecarboxylate
7-Fluoro-1,4-dihydro-6-methoxy-4-oxo-3-quinolinecarboxylic Acid Ethyl Ester
CAS Number
622369-35-1
PubChem SID
162263312
PubChem CID
12150699

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC F595250 external link Add to cart
PubChem 12150699 external link
Data Source Data ID Price
TRC
F595250 external link Add to cart Please log in.
Data Source Data ID
PubChem 12150699 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 5.7178917  H Acceptors
H Donor LogD (pH = 5.5) 2.0655391 
LogD (pH = 7.4) 1.0982085  Log P 2.258239 
Molar Refractivity 67.2903 cm3 Polarizability 24.662703 Å3
Polar Surface Area 64.63 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Acetic Acid expand Show data source
Dimethyl Formamide expand Show data source
Dimethyl Sulfoxide expand Show data source
Apperance
Off-White Solid expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - F595250 external link
Quinolinecarboxamide compounds as modulators of ATP-binding cassette transporters.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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