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104175-33-9 molecular structure
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2,6-dimethylquinoline-4-carboxylic acid

ChemBase ID: 14341
Molecular Formular: C12H11NO2
Molecular Mass: 201.22124
Monoisotopic Mass: 201.0789786
SMILES and InChIs

SMILES:
c12c(nc(cc1C(=O)O)C)ccc(c2)C
Canonical SMILES:
Cc1ccc2c(c1)c(cc(n2)C)C(=O)O
InChI:
InChI=1S/C12H11NO2/c1-7-3-4-11-9(5-7)10(12(14)15)6-8(2)13-11/h3-6H,1-2H3,(H,14,15)
InChIKey:
PPFCNYVQJDEENH-UHFFFAOYSA-N

Cite this record

CBID:14341 http://www.chembase.cn/molecule-14341.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,6-dimethylquinoline-4-carboxylic acid
IUPAC Traditional name
2,6-dimethylquinoline-4-carboxylic acid
Synonyms
2,6-Dimethylquinoline-4-carboxylic acid
2,6-Dimethyl-quinoline-4-carboxylic acid
CAS Number
104175-33-9
MDL Number
MFCD00487548
PubChem SID
160977648
PubChem CID
787722

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 787722 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.7884316  H Acceptors
H Donor LogD (pH = 5.5) 0.5211006 
LogD (pH = 7.4) -0.914716  Log P 2.067645 
Molar Refractivity 56.8682 cm3 Polarizability 22.804754 Å3
Polar Surface Area 50.19 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Hydrophobicity(logP)
3.181 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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