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470702-34-2 molecular structure
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7-methoxy-2-methylquinoline-3-carboxylic acid

ChemBase ID: 17118
Molecular Formular: C12H11NO3
Molecular Mass: 217.22064
Monoisotopic Mass: 217.07389322
SMILES and InChIs

SMILES:
c12c(cc(cc2)OC)nc(c(c1)C(=O)O)C
Canonical SMILES:
COc1ccc2c(c1)nc(c(c2)C(=O)O)C
InChI:
InChI=1S/C12H11NO3/c1-7-10(12(14)15)5-8-3-4-9(16-2)6-11(8)13-7/h3-6H,1-2H3,(H,14,15)
InChIKey:
XBQMSEMHUXMTQF-UHFFFAOYSA-N

Cite this record

CBID:17118 http://www.chembase.cn/molecule-17118.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
7-methoxy-2-methylquinoline-3-carboxylic acid
IUPAC Traditional name
7-methoxy-2-methylquinoline-3-carboxylic acid
Synonyms
7-Methoxy-2-methyl-quinoline-3-carboxylic acid
7-methoxy-2-methylquinoline-3-carboxylic acid
CAS Number
470702-34-2
MDL Number
MFCD03085776
PubChem SID
160980425
PubChem CID
818248

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 818248 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.0967395  H Acceptors
H Donor LogD (pH = 5.5) -0.20743208 
LogD (pH = 7.4) -1.4950117  Log P 0.07563155 
Molar Refractivity 58.2902 cm3 Polarizability 23.545984 Å3
Polar Surface Area 59.42 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
209 - 211°C expand Show data source
Hydrophobicity(logP)
2.633 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
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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