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6952-34-7 molecular structure
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2-(4-hydroxyphenyl)quinoline-4-carboxylic acid

ChemBase ID: 30464
Molecular Formular: C16H11NO3
Molecular Mass: 265.26344
Monoisotopic Mass: 265.07389322
SMILES and InChIs

SMILES:
c1(cc(nc2c1cccc2)c1ccc(cc1)O)C(=O)O
Canonical SMILES:
Oc1ccc(cc1)c1nc2ccccc2c(c1)C(=O)O
InChI:
InChI=1S/C16H11NO3/c18-11-7-5-10(6-8-11)15-9-13(16(19)20)12-3-1-2-4-14(12)17-15/h1-9,18H,(H,19,20)
InChIKey:
KXZJHVJKXJLBKO-UHFFFAOYSA-N

Cite this record

CBID:30464 http://www.chembase.cn/molecule-30464.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(4-hydroxyphenyl)quinoline-4-carboxylic acid
IUPAC Traditional name
2-(4-hydroxyphenyl)quinoline-4-carboxylic acid
Synonyms
2-(4-Hydroxy-phenyl)-quinoline-4-carboxylic acid
2-(4-hydroxyphenyl)quinoline-4-carboxylic acid
CAS Number
6952-34-7
MDL Number
MFCD00687527
PubChem SID
160993771
PubChem CID
5356587

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 5356587 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.5746653  H Acceptors
H Donor LogD (pH = 5.5) 1.585359 
LogD (pH = 7.4) 0.15913168  Log P 3.5179937 
Molar Refractivity 73.9806 cm3 Polarizability 30.864971 Å3
Polar Surface Area 70.42 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
333 - 335°C expand Show data source
Hydrophobicity(logP)
3.812 expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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