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107027-34-9 molecular structure
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8-methyl-2-phenylquinoline-4-carboxylic acid

ChemBase ID: 25379
Molecular Formular: C17H13NO2
Molecular Mass: 263.29062
Monoisotopic Mass: 263.09462866
SMILES and InChIs

SMILES:
n1c2c(c(cc1c1ccccc1)C(=O)O)cccc2C
Canonical SMILES:
OC(=O)c1cc(nc2c1cccc2C)c1ccccc1
InChI:
InChI=1S/C17H13NO2/c1-11-6-5-9-13-14(17(19)20)10-15(18-16(11)13)12-7-3-2-4-8-12/h2-10H,1H3,(H,19,20)
InChIKey:
KNNHBYHNBLIQDB-UHFFFAOYSA-N

Cite this record

CBID:25379 http://www.chembase.cn/molecule-25379.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
8-methyl-2-phenylquinoline-4-carboxylic acid
IUPAC Traditional name
8-methyl-2-phenylquinoline-4-carboxylic acid
Synonyms
8-Methyl-2-phenylquinoline-4-carboxylic acid
CAS Number
107027-34-9
MDL Number
MFCD00487551
PubChem SID
160988686
PubChem CID
745952

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 745952 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.5874627  H Acceptors
H Donor LogD (pH = 5.5) 2.4182658 
LogD (pH = 7.4) 0.9843787  Log P 4.3349805 
Molar Refractivity 77.0409 cm3 Polarizability 32.08562 Å3
Polar Surface Area 50.19 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
Derivatives & analogs 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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