(S)-Timolol maleate

The (S)-Timolol maleate, with the CAS registry number 26921-17-5, has the IUPAC name of (Z)-but-2-enedioic acid;(2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-ol. Being a kind of white to off-white powder, it is usually used as the β1-adrenergic blocker, with the product categories including Active Pharmaceutical Ingredients; Adrenoceptor.

The physical properties of this chemical are as follows: (1)ACD/LogP: 0.20; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -2.72; (4)ACD/LogD (pH 7.4): -1.3; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 7; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 8; (12)Polar Surface Area: 88.19; (13)Flash Point: 248.5 °C; (14)Enthalpy of Vaporization: 79.32 kJ/mol; (15)Boiling Point: 487.2 °C at 760 mmHg; (16)Vapour Pressure: 2.62E-10 mmHg at 25°C; (17)Exact Mass: 432.16787; (18)MonoIsotopic Mass: 432.16787; (19)Topological Polar Surface Area: 183; (20)Heavy Atom Count: 29; (21)Complexity: 429.

When you are dealing with this chemical, you should be much more cautious. For one thing, it is irritant to eyes, respiratory system and skin, which may also cause inflammation to the skin or other mucous membranes. For another thing, it is harmful which may cause damage to health and it may have possible risk of harm to the unborn child. Therefore, you should wear suitable protective clothing, gloves and eye/face protection. If in case of contact with eyes, rinse immediately with plenty of water and seek medical advice.

In addition, you could convert the following datas into the molecular structure:
(1)Canonical SMILES: CC(C)(C)NCC(COC1=NSN=C1N2CCOCC2)O.C(=CC(=O)O)C(=O)O
(2)Isomeric SMILES: CC(C)(C)NC[C@@H](COC1=NSN=C1N2CCOCC2)O.C(=C\C(=O)O)\C(=O)O
(3)InChI: InChI=1S/C13H24N4O3S.C4H4O4/c1-13(2,3)14-8-10(18)9-20-12-11(15-21-16-12)17-4-6-19-7-5-17;5-3(6)1-2-4(7)8/h10,14,18H,4-9H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1-/t10-;/m0./s1
(4)InChIKey: WLRMANUAADYWEA-NWASOUNVSA-N 

Below are the toxicity information of this chemical: