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948289-74-5 molecular structure
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6-ethoxyquinoline-2,3-dicarboxylic acid

ChemBase ID: 805284
Molecular Formular: C13H11NO5
Molecular Mass: 261.23014
Monoisotopic Mass: 261.06372246
SMILES and InChIs

SMILES:
c1cc2c(cc1OCC)cc(c(n2)C(=O)O)C(=O)O
Canonical SMILES:
CCOc1ccc2c(c1)cc(c(n2)C(=O)O)C(=O)O
InChI:
InChI=1S/C13H11NO5/c1-2-19-8-3-4-10-7(5-8)6-9(12(15)16)11(14-10)13(17)18/h3-6H,2H2,1H3,(H,15,16)(H,17,18)
InChIKey:
AWLUPZWELMOPGF-UHFFFAOYSA-N

Cite this record

CBID:805284 http://www.chembase.cn/molecule-805284.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-ethoxyquinoline-2,3-dicarboxylic acid
IUPAC Traditional name
6-ethoxyquinoline-2,3-dicarboxylic acid
Synonyms
6-ETHOXYQUINOLINE-2,3-DICARBOXYLIC ACID
CAS Number
948289-74-5

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O22571 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 0.38792223  H Acceptors
H Donor LogD (pH = 5.5) -0.9015347 
LogD (pH = 7.4) -3.7899275  Log P 2.0310533 
Molar Refractivity 65.3315 cm3 Polarizability 26.002525 Å3
Polar Surface Area 96.72 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
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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