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36164-39-3 molecular structure
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4-chloro-2-methyl-3-(3-oxobutyl)quinoline-6-carboxylic acid

ChemBase ID: 10872
Molecular Formular: C15H14ClNO3
Molecular Mass: 291.72956
Monoisotopic Mass: 291.06622099
SMILES and InChIs

SMILES:
c12c(c(c(nc1ccc(c2)C(=O)O)C)CCC(=O)C)Cl
Canonical SMILES:
CC(=O)CCc1c(C)nc2c(c1Cl)cc(cc2)C(=O)O
InChI:
InChI=1S/C15H14ClNO3/c1-8(18)3-5-11-9(2)17-13-6-4-10(15(19)20)7-12(13)14(11)16/h4,6-7H,3,5H2,1-2H3,(H,19,20)
InChIKey:
CRIDWQRCAMWXSF-UHFFFAOYSA-N

Cite this record

CBID:10872 http://www.chembase.cn/molecule-10872.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-chloro-2-methyl-3-(3-oxobutyl)quinoline-6-carboxylic acid
IUPAC Traditional name
4-chloro-2-methyl-3-(3-oxobutyl)quinoline-6-carboxylic acid
Synonyms
4-Chloro-2-methyl-3-(3-oxo-butyl)quinoline-6-carboxylic acid
4-chloro-2-methyl-3-(3-oxobutyl)quinoline-6-carboxylic acid
CAS Number
36164-39-3
MDL Number
MFCD01143175
PubChem SID
160974179
PubChem CID
790305

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 790305 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.37273  H Acceptors
H Donor LogD (pH = 5.5) 1.0770228 
LogD (pH = 7.4) -0.38781995  Log P 2.1494775 
Molar Refractivity 76.0915 cm3 Polarizability 30.35453 Å3
Polar Surface Area 67.26 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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