518-61-6

The Dacemazine, with the CAS registry number 518-61-6, is also known as Ethanone, 2-(dimethylamino)-1-(10H-phenothiazin-10-yl)-. This chemical's molecular formula is C₁₆H₁₆N₂OS and molecular weight is 284.381. What's more, its IUPAC name is 2-(Dimethylamino)-1-phenothiazin-10-ylethanone. This chemical's classification code is Drug / Therapeutic Agent. In addition, Dacemazine is a phenothiazine derivative which acts as an histamine antagonist at the H₁ subtype. This chemical was never marketed as a drug on its own, although a combination of Dacemazine and Di-tert-butylnaphthalenesulfonate was sold as an antispasmodic and antitussive under the trade name Codopectyl. It was also assessed as a possible anticancer drug.

Physical properties about Dacemazine are: (1)ACD/LogP: 2.47; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.1; (4)ACD/LogD (pH 7.4): 2.36; (5)ACD/BCF (pH 5.5): 1.88; (6)ACD/BCF (pH 7.4): 34.45; (7)ACD/KOC (pH 5.5): 22.23; (8)ACD/KOC (pH 7.4): 407.76; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 48.85 Å²; (13)Index of Refraction: 1.648; (14)Molar Refractivity: 83.1 cm³; (15)Molar Volume: 228.1 cm³; (16)Polarizability: 32.94×10^-24 cm³; (17)Surface Tension: 52.7 dyne/cm; (18)Density: 1.246 g/cm³; (19)Flash Point: 247 °C; (20)Enthalpy of Vaporization: 75.03 kJ/mol; (21)Boiling Point: 484.9 °C at 760 mmHg; (22)Vapour Pressure: 1.48E-09 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C(N1c3c(Sc2c1cccc2)cccc3)CN(C)C
(2) InChI: InChI=1/C16H16N2OS/c1-17(2)11-16(19)18-12-7-3-5-9-14(12)20-15-10-6-4-8-13(15)18/h3-10H,11H2,1-2H3
(3) InChIKey: HKUCYAHWPVLPFN-UHFFFAOYAX

The toxicity data is as follows: