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103368-21-4 molecular structure
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2-(4-methyl-2-oxo-1,2-dihydroquinolin-1-yl)acetic acid

ChemBase ID: 12945
Molecular Formular: C12H11NO3
Molecular Mass: 217.22064
Monoisotopic Mass: 217.07389322
SMILES and InChIs

SMILES:
c1ccc2c(c1)c(cc(=O)n2CC(=O)O)C
Canonical SMILES:
OC(=O)Cn1c(=O)cc(c2c1cccc2)C
InChI:
InChI=1S/C12H11NO3/c1-8-6-11(14)13(7-12(15)16)10-5-3-2-4-9(8)10/h2-6H,7H2,1H3,(H,15,16)
InChIKey:
VKKWCKNFSMMXJZ-UHFFFAOYSA-N

Cite this record

CBID:12945 http://www.chembase.cn/molecule-12945.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(4-methyl-2-oxo-1,2-dihydroquinolin-1-yl)acetic acid
IUPAC Traditional name
(4-methyl-2-oxoquinolin-1-yl)acetic acid
Synonyms
(4-methyl-2-oxo-1(2H)-quinolinyl)acetic acid
(4-Methyl-2-oxo-2H-quinolin-1-yl)-acetic acid
2-(4-methyl-2-oxoquinolin-1(2H)-yl)acetic acid
CAS Number
103368-21-4
MDL Number
MFCD03724008
PubChem SID
160976252
PubChem CID
268297

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.9216568  H Acceptors
H Donor LogD (pH = 5.5) -0.3462445 
LogD (pH = 7.4) -1.9636831  Log P 1.2385863 
Molar Refractivity 58.7617 cm3 Polarizability 22.201479 Å3
Polar Surface Area 57.61 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Classification
Derivatives & analogs of Natural Compounds expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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