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35973-18-3 molecular structure
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4-hydroxy-6-methylquinoline-3-carboxylic acid

ChemBase ID: 280080
Molecular Formular: C11H9NO3
Molecular Mass: 203.19406
Monoisotopic Mass: 203.05824315
SMILES and InChIs

SMILES:
c1(c(c2c(nc1)ccc(c2)C)O)C(=O)O
Canonical SMILES:
Cc1ccc2c(c1)c(O)c(cn2)C(=O)O
InChI:
InChI=1S/C11H9NO3/c1-6-2-3-9-7(4-6)10(13)8(5-12-9)11(14)15/h2-5H,1H3,(H,12,13)(H,14,15)
InChIKey:
MBHYBSDKDMRZAA-UHFFFAOYSA-N

Cite this record

CBID:280080 http://www.chembase.cn/molecule-280080.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-hydroxy-6-methylquinoline-3-carboxylic acid
IUPAC Traditional name
4-hydroxy-6-methylquinoline-3-carboxylic acid
Synonyms
4-hydroxy-6-methylquinoline-3-carboxylic acid
CAS Number
35973-18-3
MDL Number
MFCD00454147
PubChem SID
180665611
PubChem CID
253823

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 253823 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.7231576  H Acceptors
H Donor LogD (pH = 5.5) 0.6494582 
LogD (pH = 7.4) -0.72837794  Log P 2.6483395 
Molar Refractivity 54.2576 cm3 Polarizability 21.636148 Å3
Polar Surface Area 70.42 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
269 - 271°C expand Show data source
Hydrophobicity(logP)
3.651 expand Show data source
Purity
95% expand Show data source
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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