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103853-88-9 molecular structure
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4-hydroxy-2-methylquinoline-6-carboxylic acid

ChemBase ID: 16108
Molecular Formular: C11H9NO3
Molecular Mass: 203.19406
Monoisotopic Mass: 203.05824315
SMILES and InChIs

SMILES:
c12c(nc(cc2O)C)ccc(c1)C(=O)O
Canonical SMILES:
Cc1cc(O)c2c(n1)ccc(c2)C(=O)O
InChI:
InChI=1S/C11H9NO3/c1-6-4-10(13)8-5-7(11(14)15)2-3-9(8)12-6/h2-5H,1H3,(H,12,13)(H,14,15)
InChIKey:
ITVASGAVWSKXAT-UHFFFAOYSA-N

Cite this record

CBID:16108 http://www.chembase.cn/molecule-16108.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-hydroxy-2-methylquinoline-6-carboxylic acid
IUPAC Traditional name
4-hydroxy-2-methylquinoline-6-carboxylic acid
Synonyms
4-hydroxy-2-methylquinoline-6-carboxylic acid
4-Hydroxy-2-methyl-quinoline-6-carboxylic acid
CAS Number
103853-88-9
MDL Number
MFCD00455298
PubChem SID
160979415
PubChem CID
870337

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.150986  H Acceptors
H Donor LogD (pH = 5.5) -0.23926191 
LogD (pH = 7.4) -1.7107916  Log P 1.2273705 
Molar Refractivity 53.8079 cm3 Polarizability 21.630962 Å3
Polar Surface Area 70.42 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

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