Cimetidine hydrochloride

The CAS register number of Cimetidine hydrochloride is 70059-30-2. It also can be called as 3-Cyano-2-methyl-1-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]guanidine hydrochloride and the IUPAC name about this chemical is 1-cyano-2-methyl-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]guanidine hydrochloride. The molecular formula about this chemical is C₁₀H₁₆N₆S^.HCl and the molecular weight is 288.80. Classification code about this chemical are Antagonist, Antagonist [to histamine H2 receptors], Human Data and Mutation data. This chemical is a histamine congener, it competitively inhibits histamine binding to histamine H₂ receptors. Cimetidine has a range of pharmacological actions. It inhibits Gastric acid secretion, as well as pepsin and gastrins output. It also blocks the activity of Cytochrome p-450 which might explain proposals for use in Neoadjuvant therapy.

Physical properties about Cimetidine hydrochloride are: (1)ACD/LogP: 0.07; (2)ACD/LogD (pH 5.5): -1.76; (3)ACD/LogD (pH 7.4): -0.25; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 1; (7)ACD/KOC (pH 7.4): 12.53; (8)#H bond acceptors: 6; (9)#H bond donors: 3; (10)#Freely Rotating Bonds: 5; (11)Polar Surface Area: 85.75Ų; (12)Flash Point: 248.9 °C; (13)Enthalpy of Vaporization: 75.4 kJ/mol; (14)Boiling Point: 488 °C at 760 mmHg; (15)Vapour Pressure: 1.13E-09 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: Cl.N#CN\C(=N/C)NCCSCc1ncnc1C
(2)InChI: InChI=1/C10H16N6S.ClH/c1-8-9(16-7-15-8)5-17-4-3-13-10(12-2)14-6-11;/h7H,3-5H2,1-2H3,(H,15,16)(H2,12,13,14);1H
(3)InChIKey: QJHCNBWLPSXHBL-UHFFFAOYAV
(4)Std. InChI: InChI=1S/C10H16N6S.ClH/c1-8-9(16-7-15-8)5-17-4-3-13-10(12-2)14-6-11;/h7H,3-5H2,1-2H3,(H,15,16)(H2,12,13,14);1H
(5)Std. InChIKey: QJHCNBWLPSXHBL-UHFFFAOYSA-N

The toxicity data is as follows: