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50741-53-2 molecular structure
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6-hydroxy-2-methylquinoline-4-carboxylic acid

ChemBase ID: 10810
Molecular Formular: C11H9NO3
Molecular Mass: 203.19406
Monoisotopic Mass: 203.05824315
SMILES and InChIs

SMILES:
c1(c2c(nc(c1)C)ccc(c2)O)C(=O)O
Canonical SMILES:
Oc1ccc2c(c1)c(cc(n2)C)C(=O)O
InChI:
InChI=1S/C11H9NO3/c1-6-4-9(11(14)15)8-5-7(13)2-3-10(8)12-6/h2-5,13H,1H3,(H,14,15)
InChIKey:
ZMFWTUBNIJBJDB-UHFFFAOYSA-N

Cite this record

CBID:10810 http://www.chembase.cn/molecule-10810.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-hydroxy-2-methylquinoline-4-carboxylic acid
IUPAC Traditional name
6-hydroxy-2-methylquinoline-4-carboxylic acid
Synonyms
6-Hydroxy-2-methylquinoline-4-carboxylic acid
CAS Number
50741-53-2
MDL Number
MFCD00459572
PubChem SID
160974117
PubChem CID
780671

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
007740 external link Add to cart Please log in.
Data Source Data ID
PubChem 780671 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.7748094  H Acceptors
H Donor LogD (pH = 5.5) -0.29207313 
LogD (pH = 7.4) -1.7325597  Log P 1.2716368 
Molar Refractivity 53.8079 cm3 Polarizability 21.635998 Å3
Polar Surface Area 70.42 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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