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1262770-05-7 molecular structure
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2-hydroxyethane-1-sulfonic acid; 6-methyl-7-nitro-5-(pyrrolidin-1-ylmethyl)-1,2,3,4-tetrahydroquinoxaline-2,3-dione

ChemBase ID: 154742
Molecular Formular: C16H22N4O8S
Molecular Mass: 430.43288
Monoisotopic Mass: 430.11583468
SMILES and InChIs

SMILES:
Cc1c(cc2c(c1CN1CCCC1)[nH]c(=O)c(=O)[nH]2)[N+](=O)[O-].C(CS(=O)(=O)O)O
Canonical SMILES:
[O-][N+](=O)c1cc2[nH]c(=O)c(=O)[nH]c2c(c1C)CN1CCCC1.OCCS(=O)(=O)O
InChI:
InChI=1S/C14H16N4O4.C2H6O4S/c1-8-9(7-17-4-2-3-5-17)12-10(6-11(8)18(21)22)15-13(19)14(20)16-12;3-1-2-7(4,5)6/h6H,2-5,7H2,1H3,(H,15,19)(H,16,20);3H,1-2H2,(H,4,5,6)
InChIKey:
KFHUCRVOUVNJSQ-UHFFFAOYSA-N

Cite this record

CBID:154742 http://www.chembase.cn/molecule-154742.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-hydroxyethane-1-sulfonic acid; 6-methyl-7-nitro-5-(pyrrolidin-1-ylmethyl)-1,2,3,4-tetrahydroquinoxaline-2,3-dione
IUPAC Traditional name
6-methyl-7-nitro-5-(pyrrolidin-1-ylmethyl)-1,4-dihydroquinoxaline-2,3-dione sodium isethionate
Synonyms
1,4-Dihydro-6-methyl-7-nitro-5-(1-pyrrolodinemethyl)-2,3-quinoxaline 2-hydroxyethanesulfonic acid salt
PD-161989 2-hydroxyethanesulfonic acid salt
PD-161989 isethionate salt
PD-161989 2-Hydroxyethanesulfonate
2-Hydroxyethanesulfonic Acid 1,4-Dihydro-6-methyl-7-nitro-5-(1-pyrrolidinylmethyl)-2,3-quinoxalinedione
PD-161989 2-Hydroxyethanesulfonate
CAS Number
1262770-05-7
186268-07-5(freebase)
MDL Number
MFCD18452848
PubChem SID
162248880
PubChem CID
71311958

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 71311958 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.900122  H Acceptors
H Donor LogD (pH = 5.5) -0.6846892 
LogD (pH = 7.4) 0.99863905  Log P 1.4322063 
Molar Refractivity 83.3848 cm3 Polarizability 29.403072 Å3
Polar Surface Area 107.26 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
H2O: ≥10 mg/mL expand Show data source
Apperance
white to off-white powder expand Show data source
European Hazard Symbols
Toxic Toxic (T) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
25 expand Show data source
Safety Statements
45 expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H301 expand Show data source
GHS Precautionary statements
P301 + P310 expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
≥98% (HPLC) expand Show data source
Certificate of Analysis
Download expand Show data source
Empirical Formula (Hill Notation)
C14H16N4O4 · C2H6O4S expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich TRC TRC
Sigma Aldrich - PZ0144 external link
Biochem/physiol Actions
PD-161989 is an AMPA receptor antagonist.
Legal Information
Sold for research purposes under agreement from Pfizer Inc.
Toronto Research Chemicals - P217660 external link
PD-161989 is an AMPA receptor antagonist.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Smith, S., et al.: Eur. J. Pharmacol., 201, 179 (1991)
  • • Namba, T., et al.: Brain Res., 638, 36 (1991)
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PATENTS

PATENTS

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INTERNET

INTERNET

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