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727682-53-3 molecular structure
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3-(3-methoxyquinoxalin-2-yl)propanoic acid

ChemBase ID: 17299
Molecular Formular: C12H12N2O3
Molecular Mass: 232.23528
Monoisotopic Mass: 232.08479225
SMILES and InChIs

SMILES:
n1c(c(nc2c1cccc2)CCC(=O)O)OC
Canonical SMILES:
COc1nc2ccccc2nc1CCC(=O)O
InChI:
InChI=1S/C12H12N2O3/c1-17-12-10(6-7-11(15)16)13-8-4-2-3-5-9(8)14-12/h2-5H,6-7H2,1H3,(H,15,16)
InChIKey:
CTIQZKAWWUSNIN-UHFFFAOYSA-N

Cite this record

CBID:17299 http://www.chembase.cn/molecule-17299.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(3-methoxyquinoxalin-2-yl)propanoic acid
IUPAC Traditional name
3-(3-methoxyquinoxalin-2-yl)propanoic acid
Synonyms
3-(3-Methoxy-quinoxalin-2-yl)-propionic acid
3-(3-methoxy-2-quinoxalinyl)propanoic acid
CAS Number
727682-53-3
MDL Number
MFCD06013916
PubChem SID
160980606
PubChem CID
1520179

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 1520179 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.9454098  H Acceptors
H Donor LogD (pH = 5.5) 0.12965797 
LogD (pH = 7.4) -1.497706  Log P 1.6920975 
Molar Refractivity 59.7119 cm3 Polarizability 24.609856 Å3
Polar Surface Area 72.31 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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