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5110-02-1 molecular structure
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6-methyl-2-(pyridin-3-yl)quinoline-4-carboxylic acid

ChemBase ID: 25627
Molecular Formular: C16H12N2O2
Molecular Mass: 264.27868
Monoisotopic Mass: 264.08987763
SMILES and InChIs

SMILES:
c1(c2c(nc(c1)c1cnccc1)ccc(c2)C)C(=O)O
Canonical SMILES:
Cc1ccc2c(c1)c(cc(n2)c1cccnc1)C(=O)O
InChI:
InChI=1S/C16H12N2O2/c1-10-4-5-14-12(7-10)13(16(19)20)8-15(18-14)11-3-2-6-17-9-11/h2-9H,1H3,(H,19,20)
InChIKey:
YVJIAXLVVRQUJP-UHFFFAOYSA-N

Cite this record

CBID:25627 http://www.chembase.cn/molecule-25627.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-methyl-2-(pyridin-3-yl)quinoline-4-carboxylic acid
IUPAC Traditional name
6-methyl-2-(pyridin-3-yl)quinoline-4-carboxylic acid
Synonyms
6-methyl-2-(pyridin-3-yl)quinoline-4-carboxylic acid
6-Methyl-2-pyridin-3-ylquinoline-4-carboxylic acid
CAS Number
5110-02-1
MDL Number
MFCD00224693
PubChem SID
160988934
PubChem CID
21187

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 21187 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.4917262  H Acceptors
H Donor LogD (pH = 5.5) 1.2921963 
LogD (pH = 7.4) -0.18978782  Log P 2.2594721 
Molar Refractivity 74.884 cm3 Polarizability 31.143602 Å3
Polar Surface Area 63.08 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Hydrophobicity(logP)
3.38 expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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