4-(2-(4,4-Dimethyl-4,5-dihydrooxazol-2-yl)propan-2-yl)phenethyl 4-methylbenzenesulfonate
- CAS NO.：202189-76-2
- Empirical Formula: C23H29NO4S
- Molecular Weight: 415.55
- MDL number: MFCD11046409
- EINECS: 606-467-2
- SAFETY DATA SHEET (SDS)
- Update Date: 2024-05-22 08:58:06
What is 4-(2-(4,4-Dimethyl-4,5-dihydrooxazol-2-yl)propan-2-yl)phenethyl 4-methylbenzenesulfonate?
The Uses of 4-(2-(4,4-Dimethyl-4,5-dihydrooxazol-2-yl)propan-2-yl)phenethyl 4-methylbenzenesulfonate
4-(2-(4,4-Dimethyl-4,5-dihydrooxazol-2-yl)propan-2-yl)phenethyl 4-methylbenzenesulfonate (or Benzeneethanol, 4-[1-(4,5-dihydro-4,4-dimethyl-2-oxazolyl)-1-methylethyl]-, 4-methylbenzenesulfonate (ester)) is an intermediate used in the synthesis of Bilastine-d6 (B385002), which is labelled Bilastine. It is a novel, nonsedating H1-antihistamine developed for symptomatic treatment of allergic rhinitis and chronic idiopathic urticaria.
Properties of 4-(2-(4,4-Dimethyl-4,5-dihydrooxazol-2-yl)propan-2-yl)phenethyl 4-methylbenzenesulfonate
| Boiling point: | 545.1±45.0 °C(Predicted) |
| Density | 1.14±0.1 g/cm3(Predicted) |
| vapor pressure | 0Pa at 25℃ |
| storage temp. | 2-8°C |
| solubility | soluble in Dichloromethane; |
| pka | 5.78±0.70(Predicted) |
| Water Solubility | 5.717μg/L at 25℃ |
| InChI | InChI=1S/C23H29NO4S/c1-17-6-12-20(13-7-17)29(25,26)28-15-14-18-8-10-19(11-9-18)23(4,5)21-24-22(2,3)16-27-21/h6-13H,14-16H2,1-5H3 |
Safety information for 4-(2-(4,4-Dimethyl-4,5-dihydrooxazol-2-yl)propan-2-yl)phenethyl 4-methylbenzenesulfonate
| Signal word | Warning |
| Pictogram(s) |
 Exclamation Mark Irritant GHS07 |
| GHS Hazard Statements |
H302:Acute toxicity,oral H315:Skin corrosion/irritation H319:Serious eye damage/eye irritation H335:Specific target organ toxicity, single exposure;Respiratory tract irritation |
| Precautionary Statement Codes |
P261:Avoid breathing dust/fume/gas/mist/vapours/spray. P305+P351+P338:IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continuerinsing. |
Computed Descriptors for 4-(2-(4,4-Dimethyl-4,5-dihydrooxazol-2-yl)propan-2-yl)phenethyl 4-methylbenzenesulfonate
| InChIKey | BGUOPDZOVDIWLE-UHFFFAOYSA-N |
| SMILES | C(C1C=CC(CCOS(C2C=CC(C)=CC=2)(=O)=O)=CC=1)(C1OCC(C)(C)N=1)(C)C |
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