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1189487-82-8 molecular structure
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2-{[2-hydroxy(2H4)ethyl]carbamoyl}-3-methylquinoxaline-1,4-diium-1,4-bis(olate)

ChemBase ID: 175833
Molecular Formular: C12H13N3O4
Molecular Mass: 263.24932
Monoisotopic Mass: 263.09060591
SMILES and InChIs

SMILES:
c1ccc2c(c1)[n+](c(c([n+]2[O-])C)C(=O)NCCO)[O-]
Canonical SMILES:
OCCNC(=O)c1c(C)[n+]([O-])c2c([n+]1[O-])cccc2
InChI:
InChI=1S/C12H13N3O4/c1-8-11(12(17)13-6-7-16)15(19)10-5-3-2-4-9(10)14(8)18/h2-5,16H,6-7H2,1H3,(H,13,17)
InChIKey:
TURHTASYUMWZCC-UHFFFAOYSA-N

Cite this record

CBID:175833 http://www.chembase.cn/molecule-175833.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-{[2-hydroxy(2H4)ethyl]carbamoyl}-3-methylquinoxaline-1,4-diium-1,4-bis(olate)
IUPAC Traditional name
2-{[2-hydroxy(2H4)ethyl]carbamoyl}-3-methylquinoxaline-1,4-diium-1,4-bis(olate)
Synonyms
N-(2-Hydroxyethyl-d4)-3-methyl-2-quinoxalinecarboxamide 1,4-Dioxide
Bayernox-d4
BayoNox-d4
Bisergon-d4
Fedan-d4
NSC 634933-d4
Olaquindox-d4
CAS Number
1189487-82-8
PubChem SID
164231743
PubChem CID
46782628

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC O515002 external link Add to cart
PubChem 46782628 external link
Data Source Data ID Price
TRC
O515002 external link Add to cart Please log in.
Data Source Data ID
PubChem 46782628 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.155673  H Acceptors
H Donor LogD (pH = 5.5) -1.3600178 
LogD (pH = 7.4) -1.3606839  Log P -1.3600092 
Molar Refractivity 70.497 cm3 Polarizability 25.95905 Å3
Polar Surface Area 100.25 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
DMSO expand Show data source
Apperance
Pale Yellow Solid expand Show data source
Melting Point
209°C (dec.) expand Show data source
Storage Condition
Refrigerator expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

TRC TRC

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Barber, R.S., et al.: Anim. Feed Sci. Technol., 4, 117 (1979)
  • • Kwaga, J., et al.: Antimicrob. Agents Chemother., 34, 2423 (1979)
  • • Hugot, J., et al.: Lancet, 362, 2012 (1979)
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PATENTS

PATENTS

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INTERNET

INTERNET

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