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| CAS No.: | 57554-34-4 |
|---|---|
| Name: | 1-{2-[2-(diethylamino)ethyl]phenyl}cyclopentanecarbothioic S-acid hydrochloride |
| Molecular Structure: | |
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| Formula: | C18H27NOS•ClH |
| Molecular Weight: | 341.98 |
| Density: | g/cm3 |
| Boiling Point: | 413.5°Cat760mmHg |
| Flash Point: | 203.9°C |
| Safety: | Poison by ingestion, intramuscular, and intraperitoneal routes. When heated to decomposition it emits toxic fumes of SOx, NOx, and HCl. |
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Chemistry
Molecular Structure of Caramiphen hydrochloride (CAS NO. 57554-34-4):
IUPAC Name: 1-[2-(2-Diethylaminoethyl)phenyl]cyclopentane-1-carbothioic S-acid hydrochloride
Molecular Formula: C18H28ClNOS
Molecular Weight: 341.939020 g/mol
H-Bond Donor: 1
H-Bond Acceptor: 2
Canonical SMILES: CCN(CC)CCC1=CC=CC=C1C2(CCCC2)C(=O)S.Cl
InChI: InChI=1S/C18H27NOS.ClH/c1-3-19(4-2)14-11-15-9-5-6-10-16(15)18(17(20)21)12-7-8-13-18;/h5-6,9-10H,3-4,7-8,11-14H2,1-2H3,(H,20,21);1H
InChIKey: LYYUVHHNWBREEP-UHFFFAOYSA-N
Flash Point: 203.9 °C
Enthalpy of Vaporization: 66.63 kJ/mol
Boiling Point: 413.5 °C at 760 mmHg
Vapour Pressure: 4.77E-07 mmHg at 25 °C
Polar Surface Area of Caramiphen hydrochloride (CAS NO. 57554-34-4): 45.61 Å2
Toxicity Data With Reference
| 1. | ims-rat LD50:1148 µg/kg | BJPCBM British Journal of Pharmacology. 39 (1970),822. | ||
| 2. | orl-mus LD50:180 mg/kg | BCFAAI Bollettino Chimico Farmaceutico. 111 (1972),293. | ||
| 3. | ipr-mus LD50:339 mg/kg | EJMCA5 European Journal of Medicinal Chemistry. Chimie Therapeutique. 10 (1975),262. | ||
| 4. | ims-mus LD50:651 µg/kg | BJPCBM British Journal of Pharmacology. 39 (1970),822. | ||
| 5. | ims-gpg LD50:115 µg/kg | BJPCBM British Journal of Pharmacology. 39 (1970),822. |
Safety Profile
Poison by ingestion, intramuscular, and intraperitoneal routes. When heated to decomposition it emits toxic fumes of SOx, NOx, and HCl.
Specification
Caramiphen hydrochloride with cas registry number of 57554-34-4 is also known as 1-Phenylcyclopentanecarbothioic acid O-ester with 2-(diethylamino)etanol hydrochloride ; Cyclopentanecarbothioic acid, 1-phenyl-, O-ester with 2-(diethylamino)ethanol, hydrochloride .