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Brimonidine Tartrate
CAS: 70359-46-5 | C15H16BrN5O6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
70359-46-5
Molecular Formula:
C15H16BrN5O6
Molecular Mass:
442.23 g/mol
Names and Synonyms:
Brimonidine Tartrate
6-Quinoxalinamine, 5-bromo-N-(4,5-dihydro-1H-imidazol-2-yl)-, (2R,3R)-2,3-dihydroxybutanedioate (1:1)
6-Quinoxalinamine, 5-bromo-N-(4,5-dihydro-1H-imidazol-2-yl)-, [R-(R*,R*)]-2,3-dihydroxybutanedioate (1:1)
Brimonidine tartrate
AGN 190342LF
Brominide tartrate
Alphagan
Alphagan P
Brimonidine Purite
Mirvaso
(5-Bromo-quinoxalin-6-yl)-(4,5-dihydro-1H-imidazol-2-yl)-amine L-tartrate
Identifiers:
SMILES:
Brc1c(NC2=NCCN2)ccc2nccnc12.O=C(O)[C@H](O)[C@@H](O)C(=O)O
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
Key Properties
Melting Point
207.5 °C
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 | 442.23 g/mol | CAS Common Chemistry |
| 442.22600000000017 g/mol | RDKit | |
| 441.02839533199983 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 |
| LogP | -0.35920000000000046 | RDKit |
| Molar Refractivity | 98.45060000000005 | RDKit |
