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| CAS No.: | 59803-98-4 |
|---|---|
| Name: | Brimonidine |
| Molecular Structure: | |
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| Formula: | C11H10BrN5 |
| Molecular Weight: | 292.138 |
| Synonyms: | 5-Bromo-6-(2-imidazolin-2-ylamino)quinoxaline;AGN 190342;Bromoxidine;UK 14304-18;5-Bromo-N-(4,5-dihydro-1H-imidazol-2-yl)-6-quinoxalinamine;5-bromo-N-(4,5-dihydro-1H-imidazol-2-yl)quinoxalin-6-amine;6-Quinoxalinamine, 5-bromo-N-(4,5-dihydro-1H-imidazol-2-yl)-; |
| Density: | 1.82 g/cm3 |
| Melting Point: | 207.5 °C |
| Boiling Point: | 432.6 °C at 760 mmHg |
| Flash Point: | 215.4 °C |
| Appearance: | Yellow Solid |
| Hazard Symbols: |
 T
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| Risk Codes: | 25-36/37/38 |
| Safety: | 26-36-45 |
| Transport Information: | UN 2811 6.1/PG 3 |
| PSA: | 62.20000 |
| LogP: | 1.60080 |
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Specification
The Brimonidine, with the CAS registry number 59803-98-4, has the systematic name of 5-bromo-N-(4,5-dihydro-1H-imidazol-2-yl)quinoxalin-6-amine. It is a kind of yellow solid, and belongs to the following product categories: Brimonidine; Ophthalmic; Hetrerocycles; Intermediates & Fine Chemicals; Pharmaceuticals; Adrenoceptor. The molecular formula of this chemical is C11H10BrN5.
The physical properties of Brimonidine are as following: (1)ACD/LogP: 0.15; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.49; (4)ACD/LogD (pH 7.4): 0.13; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 6.57; (8)ACD/KOC (pH 7.4): 27.44; (9)#H bond acceptors: 5; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 44.62 Å2; (13)Index of Refraction: 1.798; (14)Molar Refractivity: 68.41 cm3; (15)Molar Volume: 160.3 cm3; (16)Polarizability: 27.12×10-24cm3; (17)Surface Tension: 66 dyne/cm; (18)Density: 1.82 g/cm3; (19)Flash Point: 215.4 °C; (20)Enthalpy of Vaporization: 68.84 kJ/mol; (21)Boiling Point: 432.6 °C at 760 mmHg; (22)Vapour Pressure: 1.1E-07 mmHg at 25°C.
Preparation of Brimonidine: It can start with condensation of 5-bromo-6-quinoline amines and ammonium thiocyanate. The resulting product reacts with ethylenediamin, and gives the aim product - Brimonidine.
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→Brimonidine
Uses of Brimonidine: It is a drug used to treat open-angle glaucoma or ocular hypertension. And as a treatment for glaucoma, it is usually given in eyedrop form. It is also an alpha 2 agonists, and inhibits the activity of adenylate cyclase. This reduces cAMP and hence aqueous humour production by the ciliary body.
You should be cautious while dealing with this chemical. It irritates eyes, respiratory system and skin, and it is also toxic if swallowed. Therefore, you had better take the following instructions: Wear suitable protective clothing, and in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice; In case of accident or if you feel unwell, seek medical advice immediately (show label where possible).
You can still convert the following datas into molecular structure:
(1)SMILES: Brc2c1nccnc1ccc2N/C3=N/CCN3
(2)InChI: InChI=1/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)
(3)InChIKey: XYLJNLCSTIOKRM-UHFFFAOYAG
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | oral | 160mg/kg (160mg/kg) | Japanese Kokai Tokyo Koho Patents. Vol. #81-02912, |