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123990-78-3 molecular structure
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2-hydroxy-6-methoxyquinoline-3-carbaldehyde

ChemBase ID: 192704
Molecular Formular: C11H9NO3
Molecular Mass: 203.19406
Monoisotopic Mass: 203.05824315
SMILES and InChIs

SMILES:
n1c(c(cc2c1ccc(c2)OC)C=O)O
Canonical SMILES:
COc1ccc2c(c1)cc(c(n2)O)C=O
InChI:
InChI=1S/C11H9NO3/c1-15-9-2-3-10-7(5-9)4-8(6-13)11(14)12-10/h2-6H,1H3,(H,12,14)
InChIKey:
CUYFVLXHUGFIPJ-UHFFFAOYSA-N

Cite this record

CBID:192704 http://www.chembase.cn/molecule-192704.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-hydroxy-6-methoxyquinoline-3-carbaldehyde
IUPAC Traditional name
2-hydroxy-6-methoxyquinoline-3-carbaldehyde
Synonyms
2-hydroxy-6-methoxyquinoline-3-carbaldehyde
CAS Number
123990-78-3
MDL Number
MFCD02996307
PubChem SID
164248614
PubChem CID
802432

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 802432 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.667651  H Acceptors
H Donor LogD (pH = 5.5) 2.6266086 
LogD (pH = 7.4) 2.6263921  Log P 2.6266239 
Molar Refractivity 55.3209 cm3 Polarizability 21.958897 Å3
Polar Surface Area 59.42 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Classification
Derivatives & analogs of Natural Compounds expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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