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| CAS No.: | 554-92-7 |
|---|---|
| Name: | TRIMETHOBENZAMIDE HYDROCHLORIDE |
| Molecular Structure: | |
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| Formula: | C21H29ClN2O5 |
| Molecular Weight: | 424.925 |
| Synonyms: | Benzamide,N-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]-3,4,5-trimethoxy-,monohydrochloride (9CI);Benzamide,N-[p-[2-(dimethylamino)ethoxy]benzyl]-3,4,5-trimethoxy-, hydrochloride(6CI,7CI);Benzamide, N-[p-[2-(dimethylamino)ethoxy]benzyl]-3,4,5-trimethoxy-,monohydrochloride (8CI);4-(2-Dimethylaminoethoxy)-N-(3,4,5-trimethoxybenzoyl)benzylaminehydrochloride;Anaus;N-[p-[2-(Dimethylamino)ethoxy]benzyl]-3,4,5-trimethoxybenzamide hydrochloride;Ro 2-9578;Tigan;Tigan hydrochloride;Trimethobenzamide hydrochloride;Xametina; |
| EINECS: | 209-075-6 |
| Density: | 1.131 g/cm3 |
| Melting Point: | 187.5-190° |
| Boiling Point: | 506.9 °C at 760 mmHg |
| Flash Point: | 260.4 °C |
| Risk Codes: | R20/21/22 |
| PSA: | 69.26000 |
| LogP: | 3.77570 |
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Specification
The Trimethobenzamide hydrochloride, with the CAS registry number 554-92-7, is also known as Trimethobenzamide HCl. Its EINECS registry number is 209-075-6. This chemical's molecular formula is C21H29ClN2O5 and molecular weight is 424.91836. Its IUPAC name is called N-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]-3,4,5-trimethoxybenzamide hydrochloride. This chemical's classification codes are Anti-emetic; Drug / Therapeutic Agent.
Physical properties of Trimethobenzamide hydrochloride: (1)ACD/LogP: 1.85; (2)ACD/LogD (pH 5.5): -0.96; (3)ACD/LogD (pH 7.4): 0.6; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 1; (7)ACD/KOC (pH 7.4): 13.58; (8)#H bond acceptors: 7; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 10; (11)Flash Point: 260.4 °C; (12)Enthalpy of Vaporization: 77.69 kJ/mol; (13)Boiling Point: 506.9 °C at 760 mmHg; (14)Vapour Pressure: 2.13E-10 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CN(C)CCOC1=CC=C(C=C1)CNC(=O)C2=CC(=C(C(=C2)OC)OC)OC.Cl
(2)InChI: InChI=1S/C21H28N2O5.ClH/c1-23(2)10-11-28-17-8-6-15(7-9-17)14-22-21(24)16-12-18(25-3)20(27-5)19(13-16)26-4;/h6-9,12-13H,10-11,14H2,1-5H3,(H,22,24);1H
(3)InChIKey: WIIZEEPFHXAUND-UHFFFAOYSA-N
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | intraperitoneal | 350mg/kg (350mg/kg) | SENSE ORGANS AND SPECIAL SENSES: LACRIMATION: EYE LUNGS, THORAX, OR RESPIRATION: DYSPNEA GASTROINTESTINAL: CHANGES IN STRUCTURE OR FUNCTION OF SALIVARY GLANDS | Journal of Pharmacology and Experimental Therapeutics. Vol. 126, Pg. 270, 1959. |
| mouse | LD50 | intravenous | 122mg/kg (122mg/kg) | Archives Internationales de Pharmacodynamie et de Therapie. Vol. 174, Pg. 350, 1968. | |
| mouse | LD50 | oral | 1600mg/kg (1600mg/kg) | Archives Internationales de Pharmacodynamie et de Therapie. Vol. 174, Pg. 350, 1968. | |
| mouse | LD50 | subcutaneous | 564mg/kg (564mg/kg) | Archives Internationales de Pharmacodynamie et de Therapie. Vol. 174, Pg. 350, 1968. |