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Molecule
Brimonidine
CAS: 59803-98-4 · C11H10BrN5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 59803-98-4
- Molecular Formula
- C11H10BrN5
- Molecular Mass
- 292.14 g/mol
Identifiers
CAS Registry Number
59803-98-4
SMILES
Brc1c(NC2=NCCN2)ccc2nccnc12
InChI Key
XYLJNLCSTIOKRM-UHFFFAOYSA-N
InChI
InChI=1S/C11H10BrN5/c12-9-7(17-11-15-5-6-16-11)1-2-8-10(9)14-4-3-13-8/h1-4H,5-6H2,(H2,15,16,17)
Names and Synonyms
- Brimonidine Synonym
- 6-Quinoxalinamine, 5-bromo-N-(4,5-dihydro-1H-imidazol-2-yl)- Synonym
- 5-Bromo-N-(4,5-dihydro-1H-imidazol-2-yl)-6-quinoxalinamine Synonym
- UK 14304 Synonym
- 5-Bromo-6-(2-imidazolin-2-ylamino)quinoxaline Synonym
- UK 14304-18 Synonym
- Brimonidine Synonym
- Bromoxidine Synonym
- AGN 190342 Synonym
- Lyuksfen Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 292.14 g/mol | CAS Common Chemistry |
| 292.14000000000004 g/mol | RDKit | |
| Canonical SMILES | BrC1=C2N=CC=NC2=CC=C1NC3=NCCN3 | CAS Common Chemistry |
| InChI | InChI=1S/C11H10BrN5/c12-9-7(17-11-15-5-6-16-11)1-2-8-10(9)14-4-3-13-8/h1-4H,5-6H2,(H2,15,16,17) | CAS Common Chemistry |
| InChI Key | InChIKey=XYLJNLCSTIOKRM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 252 °C | CAS Common Chemistry |
| Name | Brimonidine | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 62.2 Ų | RDKit |
| 61.14 Ų | chempirical lib | |
| LogP | 1.7633999999999999 | RDKit |
| 1.7634 | RDKit | |
| Molar Refractivity | 71.16540000000002 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1818 | RDKit |
| 0.18 | chempirical lib | |
| Exact Mass | 291.01195742 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 292.14 g/mol. Edit any field — others recompute live.
