Butyryl timolol
Basic information
- CAS
106351-79-5- Standard SMILES
CCCC(=O)O[C@@H](CNC(C)(C)C)COc1nsnc1N1CCOCC1- InChIKey
IGJCFKQCZRWRRM-ZDUSSCGKSA-N- Molecular formula
- C17H30N4O4S
- Average molar mass
- 386.5 g/mol
- Monoisotopic mass
- 386.19877662
Overview
butyryl ester of timolol
Names & identifiers
- Preferred name
- Butyryl timolol
- IUPAC
- [(2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl] butanoate
- English name
- butyryl timolol
- Molecular formula
- C17H30N4O4S
- Molecular weight
- 386.51
Names & synonyms
Butyryl timolol106351-79-5Timolol butyryl esterDTXSID00147580RefChem:122379DTXCID0070071ButyryltimololO-Butyryl timolol[(2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl] butanoate(S)-1-(tert-Butylamino)-3-((4-morpholino-1,2,5-thiadiazol-3-yl)oxy)propan-2-yl butyrateO-ButyryltimololO-Butyryl timolol?
Show more names
BUTYRYL-TIMOLOLButanoic acid, 1-[[(1,1-dimethylethyl)amino]methyl]-2-[[4-(4-morpholinyl)-1,2,5-thiadiazol-3-yl]oxy]ethyl ester, (S)- (9CI)
orb422391orb3027351AKOS040748070(2S)-1-(tert-butylamino)-3-{[4-(morpholin-4-yl)-1,2,5-thiadiazol-3-yl]oxy}propan-2-yl butanoateDA-76369MS-26394HY-102032CS-0022806
Database identifiers
- CAS
106351-79-5- PubChem CID
- 62934
- DTXSID
DTXSID00147580- Nikkaji
- J439.378C
Properties
Computed structural properties
- XLogP
- 3.2
- Topological polar surface area
- 114 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 9
- Rotatable bonds
- 11
- Heavy atoms
- 26
- Formal charge
- 0
- Complexity
- 429
Physicochemical properties
- Boiling point
- 511.5 · 511.5±50.0 °C(Predicted)
- Density
- 1.169 · 1.169±0.06 g/cm3(Predicted)
- storage temp.
- -20 °C · Store at -20°C
- pka
- 8.74 · 8.74±0.10(Predicted)
- form
- Liquid
- color
- Colorless to light yellow
Chemistry & industry
Applications
UsesButyryltimolol, an effective precursor of Timolol, improves the corneal penetration of Timolol[1]. Butyryltimolol is a β-adrenergic blocker[2].
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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