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438219-85-3 molecular structure
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2-(2-hydroxyphenyl)-6-methylquinoline-4-carboxylic acid

ChemBase ID: 57038
Molecular Formular: C17H13NO3
Molecular Mass: 279.29002
Monoisotopic Mass: 279.08954328
SMILES and InChIs

SMILES:
c1(ccc2c(c1)c(cc(n2)c1ccccc1O)C(=O)O)C
Canonical SMILES:
Cc1ccc2c(c1)c(cc(n2)c1ccccc1O)C(=O)O
InChI:
InChI=1S/C17H13NO3/c1-10-6-7-14-12(8-10)13(17(20)21)9-15(18-14)11-4-2-3-5-16(11)19/h2-9,19H,1H3,(H,20,21)
InChIKey:
WAHCUXNTPSKLRO-UHFFFAOYSA-N

Cite this record

CBID:57038 http://www.chembase.cn/molecule-57038.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(2-hydroxyphenyl)-6-methylquinoline-4-carboxylic acid
IUPAC Traditional name
2-(2-hydroxyphenyl)-6-methylquinoline-4-carboxylic acid
Synonyms
2-(2-Hydroxyphenyl)-6-methylquinoline-4-carboxylic acid
CAS Number
438219-85-3
MDL Number
MFCD03074391
PubChem SID
162061801
PubChem CID
5532538

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 5532538 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.5755198  H Acceptors
H Donor LogD (pH = 5.5) 2.109528 
LogD (pH = 7.4) 0.6483471  Log P 4.031415 
Molar Refractivity 79.0218 cm3 Polarizability 32.636124 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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