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107027-38-3 molecular structure
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2-(2-chlorophenyl)-8-methylquinoline-4-carboxylic acid

ChemBase ID: 25391
Molecular Formular: C17H12ClNO2
Molecular Mass: 297.73568
Monoisotopic Mass: 297.05565631
SMILES and InChIs

SMILES:
n1c(cc(c2c1c(ccc2)C)C(=O)O)c1c(Cl)cccc1
Canonical SMILES:
Clc1ccccc1c1cc(C(=O)O)c2c(n1)c(C)ccc2
InChI:
InChI=1S/C17H12ClNO2/c1-10-5-4-7-11-13(17(20)21)9-15(19-16(10)11)12-6-2-3-8-14(12)18/h2-9H,1H3,(H,20,21)
InChIKey:
KQICKYYIRMWRJY-UHFFFAOYSA-N

Cite this record

CBID:25391 http://www.chembase.cn/molecule-25391.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(2-chlorophenyl)-8-methylquinoline-4-carboxylic acid
IUPAC Traditional name
2-(2-chlorophenyl)-8-methylquinoline-4-carboxylic acid
Synonyms
2-(2-Chlorophenyl)-8-methylquinoline-4-carboxylic acid
CAS Number
107027-38-3
MDL Number
MFCD03420032
PubChem SID
160988698
PubChem CID
3378937

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 3378937 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.5784233  H Acceptors
H Donor LogD (pH = 5.5) 3.0214908 
LogD (pH = 7.4) 1.5881039  Log P 4.939025 
Molar Refractivity 81.8457 cm3 Polarizability 33.890152 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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