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MFCD00665740 molecular structure
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3-(4-methyl-3-oxo-3,4-dihydroquinoxalin-2-yl)propanoic acid

ChemBase ID: 92855
Molecular Formular: C12H12N2O3
Molecular Mass: 232.23528
Monoisotopic Mass: 232.08479225
SMILES and InChIs

SMILES:
n1c(CCC(=O)O)c(=O)n(c2c1cccc2)C
Canonical SMILES:
OC(=O)CCc1nc2ccccc2n(c1=O)C
InChI:
InChI=1S/C12H12N2O3/c1-14-10-5-3-2-4-8(10)13-9(12(14)17)6-7-11(15)16/h2-5H,6-7H2,1H3,(H,15,16)
InChIKey:
JIXBAXULUJSRDR-UHFFFAOYSA-N

Cite this record

CBID:92855 http://www.chembase.cn/molecule-92855.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(4-methyl-3-oxo-3,4-dihydroquinoxalin-2-yl)propanoic acid
IUPAC Traditional name
3-(4-methyl-3-oxoquinoxalin-2-yl)propanoic acid
Synonyms
3-(4-methyl-3-oxo-3,4-dihydroquinoxalin-2-yl)propanoic acid
3-(1-Methyl-2-oxo-1,2-dihydroquinoxalin-3-yl)propionic acid
MDL Number
MFCD00665740
PubChem SID
162079553
PubChem CID
252888

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 252888 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.915541  H Acceptors
H Donor LogD (pH = 5.5) -0.67449415 
LogD (pH = 7.4) -2.28849  Log P 0.9178841 
Molar Refractivity 62.9638 cm3 Polarizability 23.105038 Å3
Polar Surface Area 69.97 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
Irritant 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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