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| CAS No.: | 14222-46-9 |
|---|---|
| Name: | pyritidium bromide |
| Molecular Structure: | |
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| Formula: | C26H26 N7 . Br H . Br |
| Molecular Weight: | 597.42 |
| Synonyms: | Phenanthridinium,3-amino-8-[(2-amino-1,6-dimethyl-4(1H)-pyrimidinylidene)amino]-6-(4-aminophenyl)-5-methyl-,bromide, monohydrobromide (9CI); Phenanthridinium,3-amino-8-[(2-amino-1,6-dimethylpyrimidinium-4-yl)amino]-6-(p-aminophenyl)-5-methyl-,dibromide (8CI); Prothidium; Pyrithidium bromide; Pyritidium bromide |
| Density: | g/cm3 |
| Boiling Point: | °Cat760mmHg |
| Flash Point: | °C |
| Safety: | Mutation data reported. When heated to decomposition it emits toxic fumes of Br− and NOx. |
| PSA: | 236.66000 |
| LogP: | 1.81580 |
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Chemistry
Molecule structure of Pyritidium bromide (CAS NO.14222-46-9):
IUPAC Name: 8-[(2-Amino-1,6-dimethylpyrimidin-4-ylidene)amino]-6-(4-aminophenyl)-5-methylphenanthridin-5-ium-3-amine bromide hydrobromide
Molecular Weight: 597.34748 g/mol
Molecular Formula: C26H27Br2N7
H-Bond Donor: 3
H-Bond Acceptor: 7
Rotatable Bond Count: 2
Tautomer Count: 6
Exact Mass: 597.067423
MonoIsotopic Mass: 595.069469
Topological Polar Surface Area: 110
Heavy Atom Count: 35
Complexity: 812
Canonical SMILES: CC1=CC(=NC2=CC3=C([N+](=C4C=C(C=CC4=C3C=C2)N)C)C5=CC=C(C=C5)N)N=C(N1C)N.Br.[Br-]
InChI: InChI=1S/C26H25N7.2BrH/c1-15-12-24(31-26(29)32(15)2)30-19-9-11-20-21-10-8-18(28)13-23(21)33(3)25(22(20)14-19)16-4-6-17(27)7-5-16;;/h4-14H,1-3H3,(H5,27,28,29,30,31);2*1H
InChIKey: IXNYZBNLCCQASS-UHFFFAOYSA-N
EINECS of Pyritidium bromide (CAS NO.14222-46-9): 238-092-1
Toxicity Data With Reference
| 1. | mma-sat 220 nmol/plate | MUREAV Mutation Research. 48 (1977),103. | ||
| 2. | oms-mus:leu 500 µmol/L | BCPCA6 Biochemical Pharmacology. 20 (1971),2921. |
Consensus Reports
EPA Genetic Toxicology Program.
Safety Profile
Mutation data reported. When heated to decomposition it emits toxic fumes of Br− and NOx.
Specification
Pyritidium bromide (CAS NO.14222-46-9) is also named as 3-Amino-8-((2-amino-1,6-dimethyl-4(1H)-pyrimidinylidene)amino)-6-(4-aminophenyl)-5-methylphenanthridinium bromide, monhydrobromide ; 3-Amino-8-((2-amino-6-methyl-4-pyrimidinyl)amino)-6-(p-aminophenyl)-5-methylphenanthridinium bromide 1'-methobromide ; Bromure de pyritidium ; Bromure de pyritidium [INN-French] ; Bromuro de piritidio ; Bromuro de piritidio [INN-Spanish] ; Prothidium ; Pyritidii bromidum ; Pyritidii bromidum [INN-Latin] ; Pyritidium bromide ; UNII-3K01419ADP .