-
Name
spirobromin
- EINECS
- CAS No. 86641-76-1
- Density
- Solubility
- Melting Point
- Formula C18H32 Br2 N4 O2 . 2 Cl
- Boiling Point
- Molecular Weight 567.192
- Flash Point
- Transport Information
- Appearance
- Safety Moderately toxic by intravenous and intraperitoneal routes. When heated to decomposition it emits toxic fumes of Cl−, Br−, and NOx.
- Risk Codes
-
Molecular Structure
- Hazard Symbols
- Synonyms 3,12-Diaza-6,9-diazoniadispiro[5.2.5.2]hexadecane,3,12-bis(3-bromo-1-oxopropyl)-, dichloride (9CI); Dibrospidium chloride;Spirobromin; Spirobromine
- PSA 40.62000
- LogP -5.31060
Spirobromin Chemical Properties
Molecule structure of Spirobromin (CAS NO.86641-76-1) :
IUPAC Name: 3-bromo-1-[12-(3-bromopropanoyl)-3,12-diaza-6,9-diazoniadispiro[5.2.59.26]hexadecan-3-yl]propan-1-one dichloride
Molecular Weight: 567.18628 g/mol
Molecular Formula: C18H32Br2Cl2N4O2
H-Bond Acceptor: 4
Rotatable Bond Count: 4
Exact Mass: 566.02486
MonoIsotopic Mass: 564.026907
Topological Polar Surface Area: 40.6
Heavy Atom Count: 28
Complexity: 457
Canonical SMILES: C1C[N+]2(CCN1C(=O)CCBr)CC[N+]3(CCN(CC3)C(=O)CCBr)CC2.[Cl-].[Cl-]
InChI: InChI=1S/C18H32Br2N4O2.2ClH/c19-3-1-17(25)21-5-9-23(10-6-21)13-15-24(16-14-23)11-7-22(8-12-24)18(26)2-4-20;;/h1-16H2;2*1H/q+2;;/p-2
InChIKey of Spirobromin (CAS NO.86641-76-1) : CURYRIVJTBNEGU-UHFFFAOYSA-L
Spirobromin Toxicity Data With Reference
| 1. | ipr-rat LD50:800 mg/kg | DRFUD4 Drugs of the Future. 9 (1984),121. | ||
| 2. | ivn-rat LD50:825 mg/kg | DRFUD4 Drugs of the Future. 9 (1984),121. | ||
| 3. | ipr-mus LD50:1924 mg/kg | DRFUD4 Drugs of the Future. 9 (1984),121. |
Spirobromin Safety Profile
Moderately toxic by intravenous and intraperitoneal routes. When heated to decomposition it emits toxic fumes of Cl−, Br−, and NOx.
Spirobromin Specification
Spirobromin (CAS NO.86641-76-1) is also called Dibrospidium chloride [INN] ; 3,12-Bis(3-bromo-1-oxopropyl)-3,12-diaza-6,9-diazoniadispiro(5.2.5.2)hexadecane dichloride ; 3,12-Bis(3-bromopropionyl)-3,12-diaza-6,9-diazoniadispiro(5.2.5.2)hexadecane dichloride ; Chlorure de dibrospidium ; Chlorure de dibrospidium [French] ; Cloruro de dibrospidio ; Cloruro de dibrospidio [Spanish] ; Dibrospidii chloridum ; Dibrospidii chloridum [Latin] ; N,N'''-Di(beta-bromopropionyl)-N',N''-dispirotripiperazinium dichloride ; N,N(sup 3)-Di(beta-bromopropionyl)-N(sup 1),N(sup 2)-dispirotripiperazinium dichloride ; UNII-GRX5L9Y3Z3 .
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