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133676-16-1 molecular structure
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2-(3,4-dimethoxyphenyl)quinoline-4-carboxylic acid

ChemBase ID: 25305
Molecular Formular: C18H15NO4
Molecular Mass: 309.316
Monoisotopic Mass: 309.10010797
SMILES and InChIs

SMILES:
c1(cc(nc2c1cccc2)c1cc(c(cc1)OC)OC)C(=O)O
Canonical SMILES:
COc1ccc(cc1OC)c1nc2ccccc2c(c1)C(=O)O
InChI:
InChI=1S/C18H15NO4/c1-22-16-8-7-11(9-17(16)23-2)15-10-13(18(20)21)12-5-3-4-6-14(12)19-15/h3-10H,1-2H3,(H,20,21)
InChIKey:
XJSXKUVHNQWOPH-UHFFFAOYSA-N

Cite this record

CBID:25305 http://www.chembase.cn/molecule-25305.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(3,4-dimethoxyphenyl)quinoline-4-carboxylic acid
IUPAC Traditional name
2-(3,4-dimethoxyphenyl)quinoline-4-carboxylic acid
Synonyms
2-(3,4-Dimethoxyphenyl)quinoline-4-carboxylic acid
2-(3,4-Dimethoxy-phenyl)-quinoline-4-carboxylic acid
CAS Number
133676-16-1
MDL Number
MFCD00219544
PubChem SID
160988612
PubChem CID
673703

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 673703 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.5721064  H Acceptors
H Donor LogD (pH = 5.5) 1.5734926 
LogD (pH = 7.4) 0.15008248  Log P 3.5062165 
Molar Refractivity 84.9261 cm3 Polarizability 35.276245 Å3
Polar Surface Area 68.65 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
234 - 236°C expand Show data source
Hydrophobicity(logP)
4.012 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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