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21298-80-6 molecular structure
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2-(2-oxo-1,2-dihydroquinolin-4-yl)acetic acid

ChemBase ID: 114774
Molecular Formular: C11H9NO3
Molecular Mass: 203.19406
Monoisotopic Mass: 203.05824315
SMILES and InChIs

SMILES:
c1(cc(=O)[nH]c2c1cccc2)CC(=O)O
Canonical SMILES:
OC(=O)Cc1cc(=O)[nH]c2c1cccc2
InChI:
InChI=1S/C11H9NO3/c13-10-5-7(6-11(14)15)8-3-1-2-4-9(8)12-10/h1-5H,6H2,(H,12,13)(H,14,15)
InChIKey:
UXVHMJOEWPQFFT-UHFFFAOYSA-N

Cite this record

CBID:114774 http://www.chembase.cn/molecule-114774.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(2-oxo-1,2-dihydroquinolin-4-yl)acetic acid
IUPAC Traditional name
(2-oxo-1H-quinolin-4-yl)acetic acid
Synonyms
(2-Oxo-1,2-dihydro-quinolin-4-yl)-acetic acid
CAS Number
21298-80-6
MDL Number
MFCD06253872
PubChem SID
162099662
PubChem CID
4737735

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Life Chemicals
F2124-0025 external link Add to cart Please log in.
Data Source Data ID
PubChem 4737735 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.000055  H Acceptors
H Donor LogD (pH = 5.5) -0.488566 
LogD (pH = 7.4) -2.1381752  Log P 1.0208639 
Molar Refractivity 55.8276 cm3 Polarizability 20.368282 Å3
Polar Surface Area 66.4 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Partition Coefficient
1.639 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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