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3885-38-9 molecular structure
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ethyl 3-methylquinoxaline-2-carboxylate

ChemBase ID: 61890
Molecular Formular: C12H12N2O2
Molecular Mass: 216.23588
Monoisotopic Mass: 216.08987763
SMILES and InChIs

SMILES:
c1(nc2c(nc1C)cccc2)C(=O)OCC
Canonical SMILES:
CCOC(=O)c1nc2ccccc2nc1C
InChI:
InChI=1S/C12H12N2O2/c1-3-16-12(15)11-8(2)13-9-6-4-5-7-10(9)14-11/h4-7H,3H2,1-2H3
InChIKey:
IRZHLIWGVQPMHU-UHFFFAOYSA-N

Cite this record

CBID:61890 http://www.chembase.cn/molecule-61890.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 3-methylquinoxaline-2-carboxylate
IUPAC Traditional name
ethyl 3-methylquinoxaline-2-carboxylate
Synonyms
Ethyl 3-methylquinoxaline-2-carboxylate
CAS Number
3885-38-9
MDL Number
MFCD02182648
PubChem SID
162027629
PubChem CID
589024

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 589024 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.9765742  LogD (pH = 7.4) 1.9765837 
Log P 1.9765838  Molar Refractivity 58.4438 cm3
Polarizability 24.092783 Å3 Polar Surface Area 52.08 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
70 - 72 °C expand Show data source
70-72°C 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

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PATENTS

PATENTS

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INTERNET

INTERNET

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