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Zotepine

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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 Molecular Structure of 26615-21-4 (ZOTEPINE) 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

Zotepine Specification

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.

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