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107027-42-9 molecular structure
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8-methyl-2-(pyridin-4-yl)quinoline-4-carboxylic acid

ChemBase ID: 25622
Molecular Formular: C16H12N2O2
Molecular Mass: 264.27868
Monoisotopic Mass: 264.08987763
SMILES and InChIs

SMILES:
n1c2c(c(cc1c1ccncc1)C(=O)O)cccc2C
Canonical SMILES:
OC(=O)c1cc(nc2c1cccc2C)c1ccncc1
InChI:
InChI=1S/C16H12N2O2/c1-10-3-2-4-12-13(16(19)20)9-14(18-15(10)12)11-5-7-17-8-6-11/h2-9H,1H3,(H,19,20)
InChIKey:
KLSIJLUVNKNDFJ-UHFFFAOYSA-N

Cite this record

CBID:25622 http://www.chembase.cn/molecule-25622.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
8-methyl-2-(pyridin-4-yl)quinoline-4-carboxylic acid
IUPAC Traditional name
8-methyl-2-(pyridin-4-yl)quinoline-4-carboxylic acid
Synonyms
8-Methyl-2-pyridin-4-ylquinoline-4-carboxylic acid
CAS Number
107027-42-9
MDL Number
MFCD03421951
PubChem SID
160988929
PubChem CID
3807861

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 3807861 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.4322557  H Acceptors
H Donor LogD (pH = 5.5) 1.2932615 
LogD (pH = 7.4) -0.18946166  Log P 2.2678032 
Molar Refractivity 74.884 cm3 Polarizability 31.142502 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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