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Name	Promethazine theoclate	EINECS	241-691-0
CAS No.	17693-51-5	Density	N/A
PSA	104.46000	LogP	3.91810
Solubility	N/A	Melting Point	N/A
Formula	C₁₇H₂₀N₂S^.C₇H₇ClN₄O₂	Boiling Point	403.7 °C at 760 mmHg
Molecular Weight	499.03	Flash Point	198 °C
Transport Information	N/A	Appearance	N/A
Safety		Risk Codes	N/A
Molecular Structure		Hazard Symbols	N/A
Synonyms	Theophylline, 8-chloro-, compd. with 10-(2-dimethylaminopropyl)phenothiazine (6CI);1H-Purine-2,6-dione,8-chloro-3,7-dihydro- 1,3-dimethyl-,compd. with N,N,R-trimethyl-10H-phenothiazine-10- ethanamine (1:1);1H-Purine-2,6-dione, 8-chloro-3,7-dihydro-1,3-dimethyl-, compd. with N,N,alpha-trimethyl-10H-phenothiazine-10-ethanamine (1:1);Avomine;Promethawern;Promethazine teoclate (JAN);Promethazine chlorotheophyllinate;Teoclato de prometazina [INN-Spanish];Promethazine teoclate [INN:JAN];10-(2-Dimethylaminopropyl)phenothiazine compound of 8-chlorotheophylline;8-Chloro-3,7-dihydro-1,3-dimethyl-1H-purine-2,6-dione compd. with N,N,alpha-trimethyl-10H-phenothiazine-10-ethanamine (1:1);8-chloro-1,3-dimethyl-7H-purine-2,6-dione; N,N-dimethyl-1-phenothiazin-10-yl-propan-2-amine;Promethazini teoclas [INN-Latin];Avomine (TN);Theophylline, 8-chloro-, compd. with 10-(2-(dimethylamino)propyl)phenothiazine (1:1);Promethazine teoclate;Teoclate de promethazine [INN-French];Promethazine theoclate;Promethazine compd. with 8-chlorotheophylline;

Promethazine theoclate Specification

The Promethazine theoclate, with the CAS registry number 17693-51-5, is also known as Teoclato de prometazina. Its EINECS registry number is 241-691-0. This chemical's molecular formula is C₁₇H₂₀N₂S^.C₇H₇ClN₄O₂and molecular weight is 499.03. Its IUPAC name and systematic name are the same which is called 8-chloro-1,3-dimethyl-7H-purine-2,6-dione; N,N-dimethyl-1-phenothiazin-10-ylpropan-2-amine. This chemical's classification code is Drug / Therapeutic Agent.

Physical properties of Promethazine theoclate: (1)ACD/LogP: 4.78; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.87; (4)ACD/LogD (pH 7.4): 3.3; (5)ACD/BCF (pH 5.5): 3.07; (6)ACD/BCF (pH 7.4): 83.45; (7)ACD/KOC (pH 5.5): 11.53; (8)ACD/KOC (pH 7.4): 313.03; (9)#H bond acceptors: 2; (10)#Freely Rotating Bonds: 3; (11)Polar Surface Area: 31.78 Ä²; (12)Flash Point: 198 °C; (13)Enthalpy of Vaporization: 65.51 kJ/mol; (14)Boiling Point: 403.7 °C at 760 mmHg; (15)Vapour Pressure: 9.96E-07 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CC(CN1C2=CC=CC=C2SC3=CC=CC=C31)N(C)C.CN1C2=C(C(=O)N(C1=O)C)NC(=N2)Cl
(2)InChI: InChI=1S/C17H20N2S.C7H7ClN4O2/c1-13(18(2)3)12-19-14-8-4-6-10-16(14)20-17-11-7-5-9-15(17)19;1-11-4-3(9-6(8)10-4)5(13)12(2)7(11)14/h4-11,13H,12H2,1-3H3;1-2H3,(H,9,10)
(3)InChIKey: YCXARMXCESBEDS-UHFFFAOYSA-N

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
mouse	LD50	intraperitoneal	200mg/kg (200mg/kg)		Drugs in Japan Vol. -, Pg. 1052, 1990.
mouse	LD50	oral	410mg/kg (410mg/kg)		Drugs in Japan Vol. -, Pg. 1052, 1990.

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