Back to Search
Ebselen
CAS: 60940-34-3 | C13H9NOSe
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
60940-34-3
Molecular Formula:
C13H9NOSe
Molecular Mass:
274.18 g/mol
Names and Synonyms:
Ebselen
1,2-Benzisoselenazol-3(2H)-one, 2-phenyl-
2-Phenyl-1,2-benzisoselenazol-3(2H)-one
PZ 51
Ebselen
2-Phenyl-1,2-benzoisoselenazol-3(2H)-one
NSC 639762
Lopac E 3520
CCG-39161
DR 3305
SPI 1005
2-Phenyl-1,2-benzoselenazol-3-one
2-Phenylbenzo[d][1,2]selenazol-3(2H)-one
Identifiers:
SMILES:
O=c1c2ccccc2[se]n1-c1ccccc1
InChI:
InChI=1S/C13H9NOSe/c15-13-11-8-4-5-9-12(11)16-14(13)10-6-2-1-3-7-10/h1-9H
Key Properties
Melting Point
181-182 °C @ Solvent: Methanol
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 274.18 g/mol | CAS Common Chemistry |
| 274.181 g/mol | RDKit | |
| 274.984935208 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Ebselen | CAS Common Chemistry |
| Canonical SMILES | O=C1C=2C=CC=CC2[Se]N1C=3C=CC=CC3 | CAS Common Chemistry |
| InChI | InChI=1S/C13H9NOSe/c15-13-11-8-4-5-9-12(11)16-14(13)10-6-2-1-3-7-10/h1-9H | CAS Common Chemistry |
| InChI Key | InChIKey=DYEFUKCXAQOFHX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 181-182 °C @ Solvent: Methanol | CAS Common Chemistry |
| Name | Ebselen | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 22.0 Ų | RDKit |
| LogP | 2.0477 | RDKit |
| Molar Refractivity | 66.48500000000001 | RDKit |
