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107027-39-4 molecular structure
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8-methyl-2-(pyridin-3-yl)quinoline-4-carboxylic acid

ChemBase ID: 25629
Molecular Formular: C16H12N2O2
Molecular Mass: 264.27868
Monoisotopic Mass: 264.08987763
SMILES and InChIs

SMILES:
n1c2c(c(cc1c1cnccc1)C(=O)O)cccc2C
Canonical SMILES:
OC(=O)c1cc(nc2c1cccc2C)c1cccnc1
InChI:
InChI=1S/C16H12N2O2/c1-10-4-2-6-12-13(16(19)20)8-14(18-15(10)12)11-5-3-7-17-9-11/h2-9H,1H3,(H,19,20)
InChIKey:
PKWANJSPDQLZCC-UHFFFAOYSA-N

Cite this record

CBID:25629 http://www.chembase.cn/molecule-25629.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
8-methyl-2-(pyridin-3-yl)quinoline-4-carboxylic acid
IUPAC Traditional name
8-methyl-2-(pyridin-3-yl)quinoline-4-carboxylic acid
Synonyms
8-Methyl-2-pyridin-3-ylquinoline-4-carboxylic acid
CAS Number
107027-39-4
MDL Number
MFCD03421957
PubChem SID
160988936
PubChem CID
3768281

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 3768281 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.4946148  H Acceptors
H Donor LogD (pH = 5.5) 1.2951419 
LogD (pH = 7.4) -0.18853824  Log P 2.261098 
Molar Refractivity 74.884 cm3 Polarizability 31.144934 Å3
Polar Surface Area 63.08 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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