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74960-58-0 molecular structure
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2-ethyl-3-methylquinoline-4-carboxylic acid

ChemBase ID: 12871
Molecular Formular: C13H13NO2
Molecular Mass: 215.24782
Monoisotopic Mass: 215.09462866
SMILES and InChIs

SMILES:
c1c2c(ccc1)c(c(c(n2)CC)C)C(=O)O
Canonical SMILES:
CCc1nc2ccccc2c(c1C)C(=O)O
InChI:
InChI=1S/C13H13NO2/c1-3-10-8(2)12(13(15)16)9-6-4-5-7-11(9)14-10/h4-7H,3H2,1-2H3,(H,15,16)
InChIKey:
DWQIFUQLSDIOAR-UHFFFAOYSA-N

Cite this record

CBID:12871 http://www.chembase.cn/molecule-12871.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-ethyl-3-methylquinoline-4-carboxylic acid
IUPAC Traditional name
2-ethyl-3-methylquinoline-4-carboxylic acid
Synonyms
2-Ethyl-3-methyl-quinoline-4-carboxylic acid
CAS Number
74960-58-0
MDL Number
MFCD02231996
PubChem SID
160976178
PubChem CID
865215

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 865215 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.4410706  H Acceptors
H Donor LogD (pH = 5.5) 1.0304983 
LogD (pH = 7.4) -0.27227867  Log P 2.6396868 
Molar Refractivity 61.4951 cm3 Polarizability 24.65016 Å3
Polar Surface Area 50.19 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
190 - 192°C expand Show data source
Hydrophobicity(logP)
3.36 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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