| CAS Number | 1246815-70-2 |
| Catalog Number | AG009EUT(AGN-PC-0WBLA5) |
| Chemical Name | 2-(TERT-BUTYLAMINO)-1-(3,5-DIHYDROXYPHENYL)ETHANONE HYDROCHLORIDE (TERBUTALINE IMPURITY) |
| IUPAC Name | 2-(tert-butylamino)-1-(3,5-dihydroxyphenyl)ethanone;hydrochloride |
| InChI | InChI=1S/C12H17NO3.ClH/c1-12(2,3)13-7-11(16)8-4-9(14)6-10(15)5-8;/h4-6,13-15H,7H2,1-3H3;1H |
| InChI Key | FGGRGJLIOYGPRD-UHFFFAOYSA-N |
| MDL Number | MFCD07369338 |
| Molecular Formula | C12H18ClNO3 |
| Molecular Weight | 259.7292 |
| SMILES | O=C(CNC(C)(C)C)C1=CC(O)=CC(O)=C1.Cl |
| Synonyms | 1246815-70-2,
1-(3,5-Dihydroxyphenyl)-2-[(1,1-dimethylethyl)amino]-ethanone Hydrochloride,
Terbutalone HCl,
Terbutaline Impurity C,
CTK7F6107,
DTXSID20747682,
FT-0667152,
1-(3,5-DIHYDROXYPHENYL)-2-[(1,1-DIMETHYLETHYL)AMINO]-ETHANONE, HYDROCHLORIDE,
2-(tert-Butylamino)-1-(3,5-dihydroxyphenyl)ethan-1-one--hydrogen chloride (1/1),
|
| Complexity | 237 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 2 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 259.098g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 17 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 4 |
| Isotope Atom Count | 0 |
| Molecular Weight | 259.73g/mol |
| Monoisotopic Mass | 259.098g/mol |
| Rotatable Bond Count | 4 |
| Topological Polar Surface Area | 69.6A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number