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| CAS No.: | 51473-23-5 |
|---|---|
| Name: | 2-chloro-6-methylergoline-8beta-acetonitrile monomethanesulphonate |
| Molecular Structure: | |
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|
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| Formula: | C17H20ClN3•CH4O3S |
| Molecular Weight: | 397.96 |
| Synonyms: | 2-chloro-6-methylergoline-8beta-acetonitrile monomethanesulphonate |
| Density: | g/cm3 |
| Boiling Point: | 528°Cat760mmHg |
| Flash Point: | 273.1°C |
| Safety: | Poison by ingestion and intraperitoneal routes. When heated to decomposition it emits toxic fumes of SOx, Cl−, CN−, and NOx. |
| PSA: | 105.57000 |
| LogP: | 4.21768 |
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Chemistry
Empirical Formula of Lergotrile mesylate (CAS NO.51473-23-5): C18H22ClN3O3S
Molecular Weight: 395.9036 g/mol
EINECS: 257-225-4
Flash Point: 359.1 °C
Enthalpy of Vaporization: 103.46 kJ/mol
Boiling Point: 670.2 °C at 760 mmHg
Vapour Pressure: 7.08E-19 mmHg at 25 °C
Structure of Lergotrile mesylate (CAS NO.51473-23-5):
Canonical SMILES: CN1CC(CC2C1CC3=C(NC4=CC=CC2=C34)Cl)CC#N.CS(=O)(=O)O
Isomeric SMILES: CN1C[C@@H](C[C@H]2[C@H]1CC3=C(NC4=CC=CC2=C34)Cl)CC#N.CS(=O)(=O)O
InChI: InChI=1S/C17H18ClN3.CH4O3S/c1-21-9-10(5-6-19)7-12-11-3-2-4-14-16(11)13(8-15(12)21)17(18)20-14;1-5(2,3)4/h2-4,10,12,15,20H,5,7-9H2,1H3;1H3,(H,2,3,4)/t10-,12-,15-;/m1./s1
InChIKey: WXHDJVDIJQDJMK-AYJWUPBJSA-N
Toxicity Data With Reference
| 1. | orl-rat LD50:290 mg/kg | TXAPA9 Toxicology and Applied Pharmacology. 33 (1975),197. | ||
| 2. | ipr-rat LD50:96 mg/kg | TXAPA9 Toxicology and Applied Pharmacology. 33 (1975),197. | ||
| 3. | orl-mus LD50:275 mg/kg | TXAPA9 Toxicology and Applied Pharmacology. 33 (1975),197. |
Consensus Reports
Cyanide and its compounds are on the Community Right-To-Know List.
Safety Profile
Poison by ingestion and intraperitoneal routes. When heated to decomposition Lergotrile mesylate (CAS NO.51473-23-5) emits toxic fumes of SOx, Cl−, CN−, and NOx.
Specification
Lergotrile mesylate , its cas register number is 51473-23-5. It also can be called 2-Chloro-6-methylergoline-8beta-acetonitrile monomethanesulfonate ; D-2-Chloro-6-methylergoline-8-beta-acetonitrile methanesulfonic acid salt ; Insulin, isophane [INN] ; and Ergoline-8-acetonitrile, 2-chloro-6-methyl-, (8beta)-, monomethanesulfonate .