Name: ZOTEPINE
SKU: 26615-21-4

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Basic Information

Molecular Structure:
CAS No.:	26615-21-4
Name:	ZOTEPINE
Article Data:	4

Formula:	C₁₈H₁₈ClN
Molecular Weight:	331.866
Synonyms:	Ethylamine, 2-[(8-chlorodibenzo[b,f]thiepin-10-yl)oxy]-N,N-dimethyl- (8CI);Dibenzo[b,f]thiepin,ethanamine deriv.;Lodopin;Nipolept;
Density:	1.279 g/cm³
Melting Point:	90-91°
Boiling Point:	478.449 °C at 760 mmHg
Flash Point:	243.157 °C
Hazard Symbols:	T
Risk Codes:	25-50/53
Safety:	45-60-61
PSA:	37.77000
LogP:	4.88090

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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)	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.