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10103-89-6 molecular structure
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2,3-bis[(acetyloxy)methyl]-1-oxo-1,4-dihydro-1$l^{5},4-quinoxalin-1-ylium-4-olate

ChemBase ID: 54796
Molecular Formular: C14H14N2O6
Molecular Mass: 306.27076
Monoisotopic Mass: 306.08518618
SMILES and InChIs

SMILES:
[n+]1(=O)c(c(n(c2c1cccc2)[O-])COC(=O)C)COC(=O)C
Canonical SMILES:
CC(=O)OCc1c(COC(=O)C)n([O-])c2c([n+]1=O)cccc2
InChI:
InChI=1S/C14H14N2O6/c1-9(17)21-7-13-14(8-22-10(2)18)16(20)12-6-4-3-5-11(12)15(13)19/h3-6H,7-8H2,1-2H3
InChIKey:
UPTLHMUHWUBHKR-UHFFFAOYSA-N

Cite this record

CBID:54796 http://www.chembase.cn/molecule-54796.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,3-bis[(acetyloxy)methyl]-1-oxo-1,4-dihydro-1$l^{5},4-quinoxalin-1-ylium-4-olate
IUPAC Traditional name
2,3-bis[(acetyloxy)methyl]-1-oxo-1H-1$l^{5},4-quinoxalin-1-ylium-4-olate
Synonyms
2,3-Bis[(acetyloxy)methyl]-1-oxoquinoxalin-1-ium-4(1H)-olate
CAS Number
10103-89-6
MDL Number
MFCD01106956
PubChem SID
162059559
PubChem CID
24944

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
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Data Source Data ID
PubChem 24944 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.474576  H Acceptors
H Donor LogD (pH = 5.5) 0.143358 
LogD (pH = 7.4) 0.14335765  Log P 0.143358 
Molar Refractivity 95.8368 cm3 Polarizability 28.513037 Å3
Polar Surface Area 98.98 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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