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Molecule
Brimonidine Tartrate
CAS: 70359-46-5 · C15H16BrN5O6
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 70359-46-5
- Molecular Formula
- C15H16BrN5O6
- Molecular Mass
- 442.23 g/mol
Identifiers
CAS Registry Number
70359-46-5
SMILES
Brc1c(NC2=NCCN2)ccc2nccnc12.O=C(O)[C@H](O)[C@@H](O)C(=O)O
InChI Key
QZHBYNSSDLTCRG-LREBCSMRSA-N
InChI
InChI=1S/C11H10BrN5.C4H6O6/c12-9-7(17-11-15-5-6-16-11)1-2-8-10(9)14-4-3-13-8;5-1(3(7)8)2(6)4(9)10/h1-4H,5-6H2,(H2,15,16,17);1-2,5-6H,(H,7,8)(H,9,10)/t;1-,2-/m.1/s1
Names and Synonyms
- Brimonidine Tartrate Common Name
- 6-Quinoxalinamine, 5-bromo-N-(4,5-dihydro-1H-imidazol-2-yl)-, (2R,3R)-2,3-dihydroxybutanedioate (1:1) Synonym
- 6-Quinoxalinamine, 5-bromo-N-(4,5-dihydro-1H-imidazol-2-yl)-, [R-(R*,R*)]-2,3-dihydroxybutanedioate (1:1) Synonym
- Brimonidine tartrate Synonym
- AGN 190342LF Synonym
- Brominide tartrate Synonym
- Alphagan Synonym
- Alphagan P Synonym
- Brimonidine Purite Synonym
- Mirvaso Synonym
- (5-Bromo-quinoxalin-6-yl)-(4,5-dihydro-1H-imidazol-2-yl)-amine L-tartrate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 442.23 g/mol | CAS Common Chemistry |
| 442.22600000000017 g/mol | RDKit | |
| 442.226 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(O)C(O)C(=O)O.BrC1=C2N=CC=NC2=CC=C1NC3=NCCN3 | CAS Common Chemistry |
| InChI | InChI=1S/C11H10BrN5.C4H6O6/c12-9-7(17-11-15-5-6-16-11)1-2-8-10(9)14-4-3-13-8;5-1(3(7)8)2(6)4(9)10/h1-4H,5-6H2,(H2,15,16,17);1-2,5-6H,(H,7,8)(H,9,10)/t;1-,2-/m.1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=QZHBYNSSDLTCRG-LREBCSMRSA-N | CAS Common Chemistry |
| Melting Point | 207.5 °C | CAS Common Chemistry |
| Name | Brimonidine tartrate | CAS Common Chemistry |
| Heavy Atom Count | 27 | RDKit |
| Hydrogen Bond Acceptors | 9 | RDKit |
| Hydrogen Bond Donors | 6 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 177.26 Ų | RDKit |
| 176.2 Ų | chempirical lib | |
| LogP | -0.35920000000000046 | RDKit |
| -0.3592 | RDKit | |
| Molar Refractivity | 98.45060000000005 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2667 | RDKit |
| 0.27 | chempirical lib | |
| Exact Mass | 441.02839533199983 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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.
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MW = 442.23 g/mol. Edit any field — others recompute live.
