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| CAS No.: | 26921-17-5 |
|---|---|
| Name: | (S)-Timolol maleate |
| Article Data: | 3 |
| Molecular Structure: | |
|
|
|
| Formula: | C13H24N4O3S.C4H4O4 |
| Molecular Weight: | 432.498 |
| Synonyms: | Istalol;MK 950;Timololum [INN-Latin];Timacor;Timoptol;Optimol;(S)-1-(tert-Butylamino)-3-((4-morpholino-1,2,5-thiadiazol-3-yl)oxy)propan-2-ol;2-Propanol, 1-((1,1-dimethylethyl)amino)-3-((4-(4-morpholinyl)-1,2,5-thiadiazol-3-yl)oxy)-, (2S)-;Betime;Blocadren;Timoptic (TN);(2S)-1-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]-3-(tert-butylamino)propan-2-ol; |
| EINECS: | 248-111-5 |
| Melting Point: | 202-203 °C(lit.) |
| Boiling Point: | 487.2 °C at 760 mmHg |
| Flash Point: | 248.5 °C |
| Hazard Symbols: |
 Xi, Xn
|
| Risk Codes: | 22-63 |
| Safety: | 26-36/37/39 |
| PSA: | 182.58000 |
| LogP: | 0.67020 |
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| Conditions | Yield |
|---|---|
| In tetrahydrofuran at 25℃; for 1h; | |
| In tetrahydrofuran |
| Conditions | Yield |
|---|---|
| In tetrahydrofuran at 25℃; for 1h; Title compound not separated from byproducts; |
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Specification
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.It is a beta-adrenergic antagonist similar in action to PROPRANOLOL. The levo-isomer is the more active. Timolol has been proposed as an antihypertensive, antiarrhythmic, antiangina, and antiglaucoma agent. It is also used in the treatment of MIGRAINE DISORDERS and tremor.
The physical properties of (S)-Timolol maleate 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.
Safety information of (S)-Timolol maleate:
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 (S)-Timolol maleate:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| man | TDLo | ocular | 39mg/kg/87W-I (39mg/kg) | BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD | Archives of Internal Medicine. Vol. 143, Pg. 1627, 1983. |
| mouse | LD50 | intraperitoneal | 300mg/kg (300mg/kg) | BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) BEHAVIORAL: TREMOR LUNGS, THORAX, OR RESPIRATION: DYSPNEA | Yakkyoku. Pharmacy. Vol. 32, Pg. 1393, 1981. |
| mouse | LD50 | oral | 1137mg/kg (1137mg/kg) | Iyakuhin Kenkyu. Study of Medical Supplies. Vol. 12, Pg. 1204, 1981. | |
| mouse | LD50 | subcutaneous | 805mg/kg (805mg/kg) | Iyakuhin Kenkyu. Study of Medical Supplies. Vol. 12, Pg. 1204, 1981. | |
| rat | LD50 | intraperitoneal | 381mg/kg (381mg/kg) | SENSE ORGANS AND SPECIAL SENSES: PTOSIS: EYE LUNGS, THORAX, OR RESPIRATION: DYSPNEA BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD | Yakkyoku. Pharmacy. Vol. 32, Pg. 1393, 1981. |
| rat | LD50 | oral | 1028mg/kg (1028mg/kg) | Drugs in Japan Vol. 6, Pg. 464, 1982. | |
| rat | LD50 | subcutaneous | 881mg/kg (881mg/kg) | Drugs in Japan Vol. 6, Pg. 464, 1982. | |
| women | LDLo | ocular | 5ug/kg (0.005mg/kg) | CARDIAC: OTHER CHANGES LUNGS, THORAX, OR RESPIRATION: STRUCTURAL OR FUNCTIONAL CHANGE IN TRACHEA OR BRONCHI | Journal of Family Practice. Vol. 32, Pg. 97, 1991. |