Basic information
- CAS
26839-75-8- Standard SMILES
CC(C)(C)NCC(O)COc1nsnc1N1CCOCC1- InChIKey
BLJRIMJGRPQVNF-UHFFFAOYSA-N- Molecular formula
- C13H24N4O3S
- Average molar mass
- 316.42 g/mol
- Monoisotopic mass
- 316.15691181
Overview
Timolol is 1,2,5-Thiadiazole substituted at the 3 position by a 3-(tert-butylamino)-2-hydroxypropoxy group and at the 4 position by a morpholin-4-yl group. The (S)-() enantiomer, also known as timolol, is a beta-adrenergic antagonist and is used in the mangement of glaucoma, hypertension, angina pectoris and myocardial infarction, and for the prevention of migraine. It is a member of thiadiazoles and a member of morpholines. It derives from a hydride of a 1,2,5-thiadiazole.
Names & identifiers
- Preferred name
- (+-)-Timolol
- IUPAC
- 1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-ol
- English name
- 1-(tert-butylamino)-3-[[4-(morpholin-4-yl)-1,2,5-thiadiazol-3-yl]oxy]propan-2-ol
- Molecular formula
- C13H24N4O3S
- Molecular weight
- 316.42
Names & synonyms
29023-48-1(+-)-TimololRefChem:478420racemic-Timolol1-(tert-butylamino)-3-{[4-(morpholin-4-yl)-1,2,5-thiadiazol-3-yl]oxy}propan-2-ol(+/-)-Timolol1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-ol(+)-1-(tert-butylamino)-3-[(4-morpholino-1,2,5-thiadiazol-3-yl)oxy]propan-2-ol1-(tert-Butylamino)-3-((4-(morpholin-4-yl)-1,2,5-thiadiazol-3-yl)oxy)propan-2-ol1-(tert-butylamino)-3-[[4-(morpholin-4-yl)-1,2,5-thiadiazol-3-yl]oxy]propan-2-ol2-Propanol, 1-[(1,1-dimethylethyl)amino]-3-[[4-(4-morpholinyl)-1,2,5-thiadiazol-3-yl]oxy]-Timololum [INN-Latin]
Show more names
rac Timolol-d5 Maleate(+/-)-Timolol-d5 Maleate1,2,5-Thiadiazole, 2-propanol deriv.1-[(1,1-DiMethylethyl)aMino]-3-[[4-(4-Morpholinyl)-1,2,5-thiadiazol-3-yl]oxy]-3-Morpholino-4-(3-tert-butylamino-2-hydroxypropoxy)-1,2,5-thiadiazole-d5 Maleate2-Propanol, 1-(tert-butylamino)-3-[(4-morpholino-1,2,5-thiadiazol-3-yl)oxy]- (8CI)
Properties
Computed structural properties
- XLogP
- 1.8
- Topological polar surface area
- 108 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 7
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 310
Experimental & physicochemical properties
DrugsPharmaceuticals
LogP1.2
Solubility2.69e-01 g/L
Melting Point201.5 - 202.5 °C
Physical DescriptionSolid
Physicochemical properties
- Melting point
- 210 · 210-212°C
- Boiling point
- 487.2 · 487.2±45.0 °C(Predicted)
- Density
- 1.224 · 1.224±0.06 g/cm3(Predicted)
- storage temp.
- -20 °C · -20°C Freezer
- solubility
- DMSO (Slightly), Methanol (Slightly)
- form
- Solid
- pka
- 13.38 · 13.38±0.20(Predicted)
- color
- White
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Hazard information
Other Safety InformationIMAP assessments - 2-Propanol, 1-[(1,1-dimethylethyl)amino]-3-[[4-(4-morpholinyl)-1,2,5-thiadiazol-3-yl]oxy]-: Environment tier I assessment
Chemistry & industry
Pharmacology
Cellular LocationsCytoplasm
Metabolite PathwaysTimolol Action Pathway
Applications
UsesAntihypertensive; antiarrhythmic (class II); antianginal; antiglaucoma agent
Usesrac Timolol Maleate is an antihypertensive and antiarrhythmic. It can be used to treat hemangioma and vascular anomaly.
Upstream & downstream products
Downstream products
Suppliers9 total
陕西缔都新材料有限公司029-63373950 17392216152 · [email protected]
安耐吉化学&3A（安徽泽升科技有限公司）021-58432009 400-005-6266 · [email protected]
杭州云易国科生物科技有限公司18457506494 · [email protected]
凯试（上海）科技有限公司021-50135380 · [email protected]
心邀（深圳）生物科技有限公司0755-89880280 · [email protected]
深圳聚合生化科技有限公司+86-400-002-6226 13028896684 · [email protected]
Related reactions
0 records
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Compound notes
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