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71082-47-8 molecular structure
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6-methoxyquinoline-3-carboxylic acid

ChemBase ID: 88833
Molecular Formular: C11H9NO3
Molecular Mass: 203.19406
Monoisotopic Mass: 203.05824315
SMILES and InChIs

SMILES:
n1cc(cc2cc(ccc12)OC)C(=O)O
Canonical SMILES:
COc1ccc2c(c1)cc(cn2)C(=O)O
InChI:
InChI=1S/C11H9NO3/c1-15-9-2-3-10-7(5-9)4-8(6-12-10)11(13)14/h2-6H,1H3,(H,13,14)
InChIKey:
QSFFBQNKTUMKNW-UHFFFAOYSA-N

Cite this record

CBID:88833 http://www.chembase.cn/molecule-88833.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-methoxyquinoline-3-carboxylic acid
IUPAC Traditional name
6-methoxyquinoline-3-carboxylic acid
Synonyms
3-Carboxy-6-methoxyquinoline
6-Methoxyquinoline-3-carboxylic acid
CAS Number
71082-47-8
PubChem SID
162075731
PubChem CID
14241502

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 14241502 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.9796674  H Acceptors
H Donor LogD (pH = 5.5) -0.12474767 
LogD (pH = 7.4) -1.6538141  Log P 1.2376628 
Molar Refractivity 53.6987 cm3 Polarizability 21.78293 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
273°C expand Show data source
Storage Warning
Harmful/Irritant/Store under Argon expand Show data source
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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