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103914-61-0 molecular structure
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6-chloro-2-(4-methylphenyl)quinoline-4-carboxylic acid

ChemBase ID: 25465
Molecular Formular: C17H12ClNO2
Molecular Mass: 297.73568
Monoisotopic Mass: 297.05565631
SMILES and InChIs

SMILES:
c1(c2c(nc(c1)c1ccc(cc1)C)ccc(c2)Cl)C(=O)O
Canonical SMILES:
Cc1ccc(cc1)c1nc2ccc(cc2c(c1)C(=O)O)Cl
InChI:
InChI=1S/C17H12ClNO2/c1-10-2-4-11(5-3-10)16-9-14(17(20)21)13-8-12(18)6-7-15(13)19-16/h2-9H,1H3,(H,20,21)
InChIKey:
JYXFXXNOTATROZ-UHFFFAOYSA-N

Cite this record

CBID:25465 http://www.chembase.cn/molecule-25465.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-chloro-2-(4-methylphenyl)quinoline-4-carboxylic acid
IUPAC Traditional name
6-chloro-2-(4-methylphenyl)quinoline-4-carboxylic acid
Synonyms
6-Chloro-2-(4-methylphenyl)quinoline-4-carboxylic acid
6-chloro-2-(p-tolyl)quinoline-4-carboxylic acid
CAS Number
103914-61-0
MDL Number
MFCD03419302
PubChem SID
160988772
PubChem CID
1133093

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 1133093 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.5574963  H Acceptors
H Donor LogD (pH = 5.5) 3.0012224 
LogD (pH = 7.4) 1.581129  Log P 4.939025 
Molar Refractivity 81.8457 cm3 Polarizability 33.874588 Å3
Polar Surface Area 50.19 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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