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| CAS No.: | 115-79-7 |
|---|---|
| Name: | ambenonium chloride |
| Molecular Structure: | |
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|
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| Formula: | C28H42 Cl2 N4 O2 . 2 Cl |
| Molecular Weight: | 608.54 |
| Synonyms: | Ammonium,[oxalylbis(iminoethylene)]bis[(o-chlorobenzyl)diethyl-, dichloride (8CI);Benzenemethanaminium,N,N'-[(1,2-dioxo-1,2-ethanediyl)bis(imino-2,1-ethanediyl)]bis[2-chloro-N,N-diethyl-,dichloride (9CI); [Oxalylbis(iminoethylene)]bis[(o-chlorobenzyl)diethylammoniumchloride] (6CI,7CI); Ambenonium chloride; Ambenonium dichloride; Ambestigminchloride; Misuran; Mysuran; Mysuran chloride; Mytelase; Mytelase chloride;N,N'-Bis-(2-diethylaminoethyl)oxamide bis-2-chlorobenzylchloride;N,N'-Bis-2-[(2-chlorobenzyl)diethylammonium chloride]-ethyloxamide; Oxamizil;Oxazil; Oxazyl; Win 8077 |
| Density: | g/cm3 |
| Melting Point: | 196-199° |
| Boiling Point: | °Cat760mmHg |
| Flash Point: | °C |
| Hazard Symbols: | T+ |
| Risk Codes: | 28 |
| Safety: | Poison by ingestion, subcutaneous, and intravenous routes. When heated to decomposition it emits toxic fumes of Cl−, NH3, and NOx. See also CHLORIDES. |
| PSA: | 58.20000 |
| LogP: | -0.57100 |
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Chemistry
Molecule structure of Misuran (CAS NO.115-79-7) :
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IUPAC Name: (2-chlorophenyl)methyl-[2-[[2-[2-[(2-chlorophenyl)methyl-diethylazaniumyl]ethylamino]-2-oxoacetyl]amino]ethyl]-diethylazanium dichloride
Molecular Weight: 608.47068 g/mol
Molecular Formula: C28H42Cl4N4O2
Melting Point: 197.5 deg C
log P (octanol-water): -2.640
Water Solubility: 1.00E+06 mg/L
Atmospheric OH Rate Constant 9.79E-11 cm3/molecule-sec
H-Bond Donor: 2
H-Bond Acceptor: 4
Rotatable Bond Count: 14
Tautomer Count: 3
Exact Mass: 608.203237
MonoIsotopic Mass: 606.206187
Topological Polar Surface Area: 58.2
Heavy Atom Count: 38
Complexity: 614
Canonical SMILES: CC[N+](CC)(CCNC(=O)C(=O)NCC[N+](CC)(CC)CC1=CC=CC=C1Cl)CC2=CC=CC=C2Cl.
[Cl-].[Cl-]
InChI: InChI=1S/C28H40Cl2N4O2.2ClH/c1-5-33(6-2,21-23-13-9-11-15-25(23)29)19-17-31-27(35)28(36)32-18-20-34(7-3,8-4)22-24-14-10-12-16-26(24)30;;/h9-16H,5-8,17-22H2,1-4H3;2*1H
InChIKey: DXUUXWKFVDVHIK-UHFFFAOYSA-N
EINECS of Misuran (CAS NO.115-79-7) : 204-107-5
Toxicity Data With Reference
| 1. | orl-rat LD50:18,500 µg/kg | NIIRDN “Drugs in Japan. Ethical Drugs, 6th Edition 1982” Edited by Japan Pharmaceutical Information Center. 6 (1982),132. | ||
| 2. | scu-rat LD50:4500 µg/kg | NIIRDN “Drugs in Japan. Ethical Drugs, 6th Edition 1982” Edited by Japan Pharmaceutical Information Center. 6 (1982),132. | ||
| 3. | ivn-rat LD50:2720 µg/kg | NIIRDN “Drugs in Japan. Ethical Drugs, 6th Edition 1982” Edited by Japan Pharmaceutical Information Center. 6 (1982),132. | ||
| 4. | orl-mus LD50:145 mg/kg | NIIRDN “Drugs in Japan. Ethical Drugs, 6th Edition 1982” Edited by Japan Pharmaceutical Information Center. 6 (1982),132. | ||
| 5. | scu-mus LD50:3700 µg/kg | NIIRDN “Drugs in Japan. Ethical Drugs, 6th Edition 1982” Edited by Japan Pharmaceutical Information Center. 6 (1982),132. | ||
| 6. | ivn-mus LD50:1510 µg/kg | NIIRDN “Drugs in Japan. Ethical Drugs, 6th Edition 1982” Edited by Japan Pharmaceutical Information Center. 6 (1982),132. |
Safety Profile
Poison by ingestion, subcutaneous, and intravenous routes. When heated to decomposition it emits toxic fumes of Cl−, NH3, and NOx. See also CHLORIDES.
Specification
Misuran (CAS NO.115-79-7) is also called (Oxalylbis(iminoethylen))bis(2-chlorbenzyl)diethylammonium chlorid) ; (Oxalylbis(iminoethylene))bis((o-chlorobenzyl)diethylammonium) dichloride ; AI3-22370 ; Ambenonii chloridum ; Ambenonium chloride ; Ambestigmin chloride ; Benzenemethanaminium, N,N'-((1,2-dioxo-1,2-ethanediyl)bis(imino-2,1-
ethanediyl))bis(2-chloro-N,N-diethyl-, dichloride ; Chlorure d'ambenonium [INN-French] ; Cloruro de ambenonio [INN-Spanish] ; Mytelase ; N,N'-Bis(2-diethylaminoethyl)oxamid bis-2-chlorbenzyl chlorid ; N,N'-Bis(2-diethylaminoethyl)oxamide bis(2-chlorobenzyl chloride) ; Oksazil ; Oxamizil ; Oxazylum ; UNII-51FOB87G3I ; Win 8077 .