| CAS Number | 54208-72-9 |
| Catalog Number | AG00DDDH(AGN-PC-0SGQQX) |
| Chemical Name | Salbutamol Acetonide |
| IUPAC Name | 2-(tert-butylamino)-1-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)ethanol |
| InChI | InChI=1S/C16H25NO3/c1-15(2,3)17-9-13(18)11-6-7-14-12(8-11)10-19-16(4,5)20-14/h6-8,13,17-18H,9-10H2,1-5H3 |
| InChI Key | FNNNRZNBSYVOCP-UHFFFAOYSA-N |
| MDL Number | MFCD30720068 |
| Molecular Formula | C16H25NO3 |
| Molecular Weight | 279.3746 |
| SMILES | CC(C)(C)NCC(O)c1ccc2OC(C)(C)OCc2c1 |
| Synonyms | Salbutamol Acetonide,
54208-72-9,
SCHEMBL3030894,
2-(tert-butylamino)-1-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)ethanol,
alpha-[[(1,1-Dimethylethyl)amino]methyl]-2,2-dimethyl-4H-1,3-benzodioxin-6-methanol (Salbutamol Acetonide),
CID11044141,
1-(4,4-dimethyl-3,5-dioxabicyclo[4.4.0]deca-7,9,11-trien-9-yl)-2-(tert-butylamino)ethanol,
|
| Complexity | 324 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 279.183g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 20 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 279.38g/mol |
| Monoisotopic Mass | 279.183g/mol |
| Rotatable Bond Count | 4 |
| Topological Polar Surface Area | 50.7A^2 |
| Undefined Atom Stereocenter Count | 1 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.7 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number