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Name |
Zotepine |
EINECS | N/A |
CAS No. | 26615-21-4 | Density | 1.279 g/cm3 |
PSA | 37.77000 | LogP | 4.88090 |
Solubility | N/A | Melting Point |
90-91° |
Formula | C18H18ClN | Boiling Point | 478.449 °C at 760 mmHg |
Molecular Weight | 331.866 | Flash Point | 243.157 °C |
Transport Information | N/A | Appearance | N/A |
Safety | 45-60-61 | Risk Codes | 25-50/53 |
Molecular Structure | Hazard Symbols | T | |
Synonyms |
Ethylamine, 2-[(8-chlorodibenzo[b,f]thiepin-10-yl)oxy]-N,N-dimethyl- (8CI);Dibenzo[b,f]thiepin,ethanamine deriv.;Lodopin;Nipolept; |
Article Data | 4 |
The Zotepine, with the CAS registry number 26615-21-4, is also known as Ethanamine, 2-[(8-chlorodibenzo[b,f]thiepin-10-yl)oxy]-N,N-dimethyl-. It belongs to the product category of Pharmaceutical intermediate. This chemical's molecular formula is C18H18ClNOS and molecular weight is 331.86. What's more, its systematic name is 2-[(8-Chlorodibenzo[b,f]thiepin-10-yl)oxy]-N,N-dimethylethanamine. Its classification codes are: (1)Antipsychotic agents; (2)Central Nervous System Agents; (3)Central Nervous System Depressants; (4)Drug / Therapeutic Agent; (5)Psychotropic Drugs; (6)Reproductive Effect; (7)Tranquilizing Agents. This chemical is an atypical antipsychotic drug indicated for acute and chronic schizophrenia. It has been used in Germany since 1990 and Japan since 1982.
Physical properties of Zotepine are: (1)ACD/LogP: 5.434; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 2.58; (4)ACD/LogD (pH 7.4): 4.10; (5)ACD/BCF (pH 5.5): 11.11; (6)ACD/BCF (pH 7.4): 370.40; (7)ACD/KOC (pH 5.5): 30.12; (8)ACD/KOC (pH 7.4): 1004.56; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 37.77 Å2; (13)Index of Refraction: 1.656; (14)Molar Refractivity: 95.336 cm3; (15)Molar Volume: 259.561 cm3; (16)Polarizability: 37.794×10-24cm3; (17)Surface Tension: 54.4 dyne/cm; (18)Density: 1.279 g/cm3; (19)Flash Point: 243.157 °C; (20)Enthalpy of Vaporization: 74.256 kJ/mol; (21)Boiling Point: 478.449 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: Clc2cc1C(/OCCN(C)C)=C\c3c(Sc1cc2)cccc3
(2)Std. InChI: InChI=1S/C18H18ClNOS/c1-20(2)9-10-21-16-11-13-5-3-4-6-17(13)22-18-8-7-14(19)12-15(16)18/h3-8,11-12H,9-10H2,1-2H3
(3)Std. InChIKey: HDOZVRUNCMBHFH-UHFFFAOYSA-N
The toxicity data is as follows:
Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
---|---|---|---|---|---|
dog | LD50 | intravenous | 26600ug/kg (26.6mg/kg) | Arzneimittel-Forschung. Drug Research. Vol. 29, Pg. 1600, 1979. | |
dog | LD50 | oral | > 1gm/kg (1000mg/kg) | Arzneimittel-Forschung. Drug Research. Vol. 29, Pg. 1600, 1979. | |
mouse | LD50 | intraperitoneal | 36200ug/kg (36.2mg/kg) | Arzneimittel-Forschung. Drug Research. Vol. 29, Pg. 1600, 1979. | |
mouse | LD50 | intravenous | 43300ug/kg (43.3mg/kg) | Arzneimittel-Forschung. Drug Research. Vol. 29, Pg. 1600, 1979. | |
mouse | LD50 | oral | 108mg/kg (108mg/kg) | Arzneimittel-Forschung. Drug Research. Vol. 29, Pg. 1600, 1979. | |
mouse | LD50 | subcutaneous | 84900ug/kg (84.9mg/kg) | Arzneimittel-Forschung. Drug Research. Vol. 29, Pg. 1600, 1979. | |
rabbit | LD50 | intravenous | 23800ug/kg (23.8mg/kg) | Arzneimittel-Forschung. Drug Research. Vol. 29, Pg. 1600, 1979. | |
rabbit | LD50 | oral | 250mg/kg (250mg/kg) | Arzneimittel-Forschung. Drug Research. Vol. 29, Pg. 1600, 1979. | |
rat | LD50 | intraperitoneal | 97mg/kg (97mg/kg) | Arzneimittel-Forschung. Drug Research. Vol. 29, Pg. 1600, 1979. | |
rat | LD50 | intravenous | 36800ug/kg (36.8mg/kg) | Arzneimittel-Forschung. Drug Research. Vol. 29, Pg. 1600, 1979. | |
rat | LD50 | oral | 306mg/kg (306mg/kg) | Arzneimittel-Forschung. Drug Research. Vol. 29, Pg. 1600, 1979. | |
rat | LD50 | subcutaneous | 1290mg/kg (1290mg/kg) | Arzneimittel-Forschung. Drug Research. Vol. 29, Pg. 1600, 1979. |