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| CAS No.: | 50-10-2 |
|---|---|
| Name: | Oxyphenonium bromide |
| Molecular Structure: | |
|
|
|
| Formula: | C21H34BrNO3 |
| Molecular Weight: | 428.41 |
| Synonyms: | Ammonium,diethyl(2-hydroxyethyl)methyl-, bromide, a-phenylcyclohexaneglycolate (8CI);Diethyl(2-hydroxyethyl)methylammonium bromide a-phenylcyclohexaneglycolate (6CI);Ethanaminium,2-[(cyclohexylhydroxyphenylacetyl)oxy]-N,N-diethyl-N-methyl-, bromide (9CI);Cyclohexaneglycolic acid, a-phenyl-, ester with diethyl(2-hydroxyethyl)methylammonium bromide (8CI);(?à)-Oxyphenonium bromide;Antrenil;Antrenyl;Antrenyl Duplex;Ba-5473;C 5473;Oxifenon;Oxyfenon;Oxyphenon;Ethanaminium,2-[(2-cyclohexyl-2-hydroxy-2-phenylacetyl)oxy]-N,N-diethyl-N-methyl-, bromide(1:1);Spasmodin;Spasmophen;dl-Oxyphenonium bromide; |
| EINECS: | 200-010-7 |
| Density: | 1.2584 (rough estimate) |
| Melting Point: | 189-194° from ethyl acetate + alc |
| Hazard Symbols: |
 Xn
|
| Risk Codes: | 20/21/22 |
| Safety: | 36 |
| PSA: | 46.53000 |
| LogP: | 0.48810 |
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Chemistry
IUPAC Name: 2-(2-Cyclohexyl-2-hydroxy-2-phenylacetyl)oxyethyl-diethyl-methylazanium bromide
Formula: C21H34BrNO3
Molecular Weight: 428.4 g/mol
Molecular Structure of Oxyphenonium bromide (CAS NO.50-10-2):
H-Bond Donor: 1
H-Bond Acceptor: 4
Rotatable Bond Count: 9
Exact Mass: 427.172207
MonoIsotopic Mass: 427.172207
Topological Polar Surface Area: 46.5
Heavy Atom Count: 26
Canonical SMILES: CC[N+](C)(CC)CCOC(=O)C(C1CCCCC1)(C2=CC=CC=C2)O.[Br-]
InChI: InChI=1S/C21H34NO3.BrH/c1-4-22(3,5-2)16-17-25-20(23)21(24,18-12-8-6-9-13-18)19-14-10-7-11-15-19;/h6,8-9,12-13,19,24H,4-5,7,10-11,14-17H2,1-3H3;1H/q+1;/p-1
InChIKey: UKLQXHUGTKWPSR-UHFFFAOYSA-M
EINECS: 200-010-7
Classification Code Oxyphenonium bromide (CAS NO.50-10-2): Drug / Therapeutic Agent; Human Data; Parasympatholytics
Toxicity Data With Reference
| 1. | orl-hmn TDLo:357 µg/kg:CVS | JPETAB Journal of Pharmacology and Experimental Therapeutics. 108 (1953),292. | ||
| 2. | orl-rat LD50:995 mg/kg | JPETAB Journal of Pharmacology and Experimental Therapeutics. 108 (1953),292. | ||
| 3. | scu-rat LD50:786 mg/kg | JPETAB Journal of Pharmacology and Experimental Therapeutics. 108 (1953),292. | ||
| 4. | ivn-rat LD50:13,200 µg/kg | JPETAB Journal of Pharmacology and Experimental Therapeutics. 108 (1953),292. | ||
| 5. | ims-rat LD50:400 mg/kg | JPETAB Journal of Pharmacology and Experimental Therapeutics. 108 (1953),292. | ||
| 6. | orl-mus LD50:400 mg/kg | CLDND* Compilation of LD50 Values of New Drugs. 9 (1954),73. | ||
| 7. | scu-mus LD50:350 mg/kg | CLDND* Compilation of LD50 Values of New Drugs. 151 (1957),614. |
Safety Profile
Hazard Codes: 
Xn
Risk Statements: 20/21/22
R20/21/22:Harmful by inhalation, in contact with skin and if swallowed.
Safety Statements: 36
S36:Wear suitable protective clothing.
WGK Germany: 3
RTECS: BP7625000
Poison by ingestion, intramuscular, intraperitoneal, intravenous, and subcutaneous routes. Human systemic effects by ingestion: change in heart rate. When heated to decomposition it emits very toxic fumes of NOx, NH3, and Br−.
Specification
Oxyphenonium bromide (CAS NO.50-10-2) is also named as Antrenyl ; Antrenyl bromide ; BA-5473 ; Bromure d'oxyphenonium ; Bromure d'oxyphenonium [INN-French] ; Bromuro de oxifenonio ; Bromuro de oxifenonio [INN-Spanish] ; C 5473 ; Diethyl(2-hydroxyethyl)methylammonium bromide alpha-phenylcyclohexaneglyEINECS 200-010-7 ; Oxifenon ; Oxyfenon ; Oxyphenon ; Oxyphenonii bromidum ; Oxyphenonii bromidum [INN-Latin] ; Spasmophen ; Subranyl ; UNII-S9421HWB3Z ; Ammonium, diethyl(2-hydroxyethyl)methyl-, bromide, alpha-phenylcyclohexaneglycolate . Oxyphenonium bromide is an antimuscarinic.