The IUPAC name of Tipepidine hibenzate is 3-(dithiophen-2-ylmethylidene)-1-methylpiperidine; 2-(4-hydroxybenzoyl)benzoic acid. With the CAS registry number 31139-87-4, it is also named as Asverin H. The product's classification code is Drug / Therapeutic Agent. Besides, it should be stored in sealed containers in a cool and dry place. In addition, its molecular formula is C15H17NS2.C14H10O4 and molecular weight is 517.66.
The other characteristics of Tipepidine hibenzate can be summarized as: (1)ACD/LogP: 5.01; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 2.43; (4)ACD/LogD (pH 7.4): 4.12; (5)ACD/BCF (pH 5.5): 9.94; (6)ACD/BCF (pH 7.4): 485.57; (7)ACD/KOC (pH 5.5): 33.36; (8)ACD/KOC (pH 7.4): 1629.1; (9)#H bond acceptors: 1; (10)#Freely Rotating Bonds: 2; (11)Polar Surface Area: 56.48Å2; (12)Flash Point: 197.5 °C; (13)Enthalpy of Vaporization: 65.42 kJ/mol; (14)Boiling Point: 403 °C at 760 mmHg; (15)Vapour Pressure: 1.05E-06 mmHg at 25°C.
People can use the following data to convert to the molecule structure.
(1)SMILES: [O-]C(=O)c1ccccc1C(=O)c2ccc(O)cc2.s1cccc1/C(c2sccc2)=C3\CCC[NH+](C)C3
(2)InChI: InChI=1/C15H17NS2.C14H10O4/c1-16-8-2-5-12(11-16)15(13-6-3-9-17-13)14-7-4-10-18-14;15-10-7-5-9(6-8-10)13(16)11-3-1-2-4-12(11)14(17)18/h3-4,6-7,9-10H,2,5,8,11H2,1H3;1-8,15H,(H,17,18)
(3)InChIKey: KEEAAKGKVVTPOM-UHFFFAOYAX
(4)Std. InChI: InChI=1S/C15H17NS2.C14H10O4/c1-16-8-2-5-12(11-16)15(13-6-3-9-17-13)14-7-4-10-18-14;15-10-7-5-9(6-8-10)13(16)11-3-1-2-4-12(11)14(17)18/h3-4,6-7,9-10H,2,5,8,11H2,1H3;1-8,15H,(H,17,18)
(5)Std. InChIKey: KEEAAKGKVVTPOM-UHFFFAOYSA-N
The toxicity data is as follows:
Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
---|---|---|---|---|---|
mouse | LD50 | intraperitoneal | 1440mg/kg (1440mg/kg) | Gekkan Yakuji. Pharmaceuticals Monthly. Vol. 24, Pg. 2331, 1982. | |
mouse | LD50 | oral | 10gm/kg (10000mg/kg) | Drugs in Japan Vol. 6, Pg. 463, 1982. | |
rat | LD50 | intraperitoneal | 1122mg/kg (1122mg/kg) | Gekkan Yakuji. Pharmaceuticals Monthly. Vol. 24, Pg. 2331, 1982. | |
rat | LD50 | oral | 10gm/kg (10000mg/kg) | Drugs in Japan Vol. 6, Pg. 463, 1982. |
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