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669726-20-9 molecular structure
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2-(4-hydroxyphenyl)-8-methylquinoline-4-carboxylic acid

ChemBase ID: 57000
Molecular Formular: C17H13NO3
Molecular Mass: 279.29002
Monoisotopic Mass: 279.08954328
SMILES and InChIs

SMILES:
c1cc(c2c(c1)c(cc(n2)c1ccc(cc1)O)C(=O)O)C
Canonical SMILES:
Oc1ccc(cc1)c1cc(C(=O)O)c2c(n1)c(C)ccc2
InChI:
InChI=1S/C17H13NO3/c1-10-3-2-4-13-14(17(20)21)9-15(18-16(10)13)11-5-7-12(19)8-6-11/h2-9,19H,1H3,(H,20,21)
InChIKey:
QDIMNIHQSBGSCT-UHFFFAOYSA-N

Cite this record

CBID:57000 http://www.chembase.cn/molecule-57000.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(4-hydroxyphenyl)-8-methylquinoline-4-carboxylic acid
IUPAC Traditional name
2-(4-hydroxyphenyl)-8-methylquinoline-4-carboxylic acid
Synonyms
2-(4-Hydroxyphenyl)-8-methylquinoline-4-carboxylic acid
CAS Number
669726-20-9
MDL Number
MFCD03421925
PubChem SID
162061763
PubChem CID
5913071

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 5913071 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.590174  H Acceptors
H Donor LogD (pH = 5.5) 2.1147256 
LogD (pH = 7.4) 0.6782047  Log P 4.031415 
Molar Refractivity 79.0218 cm3 Polarizability 32.630493 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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