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Name
Benzethidine
- EINECS
- CAS No. 3691-78-9
- Density 1.095g/cm3
- Solubility
- Melting Point 106.5°C
- Formula C23H29NO3
- Boiling Point 467.8°Cat760mmHg
- Molecular Weight 367.53
- Flash Point 236.7°C
- Transport Information
- Appearance
- Safety Poison by ingestion and intravenous routes. Moderately toxic by subcutaneous route. When heated to decomposition it emits toxic fumes of NOx. See also ESTERS.
- Risk Codes
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Molecular Structure
- Hazard Symbols
- Synonyms
- PSA
- LogP
Benzethidin Chemical Properties
Product Name: Benzethidin (CAS NO.3691-78-9)
Molecular Formula: C23H29NO3
Molecular Weight: 367.53g/mol
Mol File: 3691-78-9.mol
Boiling point: 467.8 °C at 760 mmHg
Flash Point: 236.7 °C
Density: 1.095 g/cm3
Surface Tension: 42.6 dyne/cm
Enthalpy of Vaporization: 72.98 kJ/mol
Vapour Pressure: 6.33E-09 mmHg at 25°C
XLogP3-AA: 3.8
H-Bond Donor: 0
H-Bond Acceptor: 4
Structure Descriptors of Benzethidin (CAS NO.3691-78-9):
IUPAC Name: ethyl 4-phenyl-1-(2-phenylmethoxyethyl)piperidine-4-carboxylate
Canonical SMILES: CCOC(=O)C1(CCN(CC1)CCOCC2=CC=CC=C2)C3=CC=CC=C3
InChI: InChI=1S/C23H29NO3/c1-2-27-22(25)23(21-11-7-4-8-12-21)13-15-24(16-14-23)17-18-26-19-20-9-5-3-6-10-20/h3-12H,2,13-19H2,1H3
InChIKey: UVTBZAWTRVBTMK-UHFFFAOYSA-N
Benzethidin Toxicity Data With Reference
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | intravenous | 10900ug/kg (10.9mg/kg) | BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) | British Journal of Pharmacology and Chemotherapy. Vol. 15, Pg. 254, 1960. |
| rat | LD50 | oral | 284mg/kg (284mg/kg) | BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) | British Journal of Pharmacology and Chemotherapy. Vol. 15, Pg. 254, 1960. |
| rat | LD50 | subcutaneous | 600mg/kg (600mg/kg) | BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) | British Journal of Pharmacology and Chemotherapy. Vol. 15, Pg. 254, 1960. |
Benzethidin Safety Profile
Poison by ingestion and intravenous routes. Moderately toxic by subcutaneous route. When heated to decomposition it emits toxic fumes of NOx. See also ESTERS.
Benzethidin Specification
Benzethidin ,its CAS NO. is 3691-78-9,the synonyms is 4-Piperidinecarboxylic acid, 4-phenyl-1-(2-(phenylmethoxy)ethyl)-, ethyl ester ; Benzethidine ; Benzethidinum ; Ethyl 1-(2-benzyloxyethyl)-4-phenylpiperidine-4-carboxylate ; 1-(2-Benzyloxyethyl)-4-phenylpiperidine-4-carboxylic acid ethyl ester ; Isonipecotic acid, 1-(2-(benzyloxy)ethyl)-4-phenyl-, ethyl ester .
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