Home > Compound List > Compound details
40609-76-5 molecular structure
click picture or here to close

4-methylquinoline-2-carboxylic acid

ChemBase ID: 14306
Molecular Formular: C11H9NO2
Molecular Mass: 187.19466
Monoisotopic Mass: 187.06332853
SMILES and InChIs

SMILES:
c12c(c(cc(n1)C(=O)O)C)cccc2
Canonical SMILES:
OC(=O)c1cc(C)c2c(n1)cccc2
InChI:
InChI=1S/C11H9NO2/c1-7-6-10(11(13)14)12-9-5-3-2-4-8(7)9/h2-6H,1H3,(H,13,14)
InChIKey:
QBDSKOATHWHNOZ-UHFFFAOYSA-N

Cite this record

CBID:14306 http://www.chembase.cn/molecule-14306.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-methylquinoline-2-carboxylic acid
IUPAC Traditional name
4-methylquinoline-2-carboxylic acid
Synonyms
4-Methylquinoline-2-carboxylic acid
CAS Number
40609-76-5
MDL Number
MFCD02230093
PubChem SID
160977613
PubChem CID
748357

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 748357 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 1.1020132  H Acceptors
H Donor LogD (pH = 5.5) 0.7468866 
LogD (pH = 7.4) -0.48987916  Log P 0.9439652 
Molar Refractivity 51.9047 cm3 Polarizability 21.042006 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)
Melting Point
154 - 156°C expand Show data source
Hydrophobicity(logP)
3.102 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

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle