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438216-26-3 molecular structure
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6-chloro-2-(5-methylfuran-2-yl)quinoline-4-carboxylic acid

ChemBase ID: 25456
Molecular Formular: C15H10ClNO3
Molecular Mass: 287.6978
Monoisotopic Mass: 287.03492087
SMILES and InChIs

SMILES:
c1(c2c(nc(c3oc(cc3)C)c1)ccc(c2)Cl)C(=O)O
Canonical SMILES:
Clc1ccc2c(c1)c(cc(n2)c1ccc(o1)C)C(=O)O
InChI:
InChI=1S/C15H10ClNO3/c1-8-2-5-14(20-8)13-7-11(15(18)19)10-6-9(16)3-4-12(10)17-13/h2-7H,1H3,(H,18,19)
InChIKey:
JUOHUWHYVHCRDH-UHFFFAOYSA-N

Cite this record

CBID:25456 http://www.chembase.cn/molecule-25456.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-chloro-2-(5-methylfuran-2-yl)quinoline-4-carboxylic acid
IUPAC Traditional name
6-chloro-2-(5-methylfuran-2-yl)quinoline-4-carboxylic acid
Synonyms
6-Chloro-2-(5-methyl-2-furyl)quinoline-4-carboxylic acid
CAS Number
438216-26-3
MDL Number
MFCD03420093
PubChem SID
160988763
PubChem CID
3853641

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 3853641 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.5494056  H Acceptors
H Donor LogD (pH = 5.5) 1.7412603 
LogD (pH = 7.4) 0.32537052  Log P 3.6854117 
Molar Refractivity 74.3451 cm3 Polarizability 30.722034 Å3
Polar Surface Area 63.33 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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