| CAS Number | 1258649-52-3 |
| Catalog Number | AG01AADL |
| Chemical Name | Methyl 3-amino-3-[4-(methylsulfanyl)phenyl]propanoate hydrochloride |
| IUPAC Name | methyl 3-amino-3-(4-methylsulfanylphenyl)propanoate;hydrochloride |
| InChI | InChI=1S/C11H15NO2S.ClH/c1-14-11(13)7-10(12)8-3-5-9(15-2)6-4-8;/h3-6,10H,7,12H2,1-2H3;1H |
| InChI Key | SEBDXZVXVJCLIU-UHFFFAOYSA-N |
| MDL Number | MFCD17167150 |
| Molecular Formula | C11H16ClNO2S |
| Molecular Weight | 261.7682 |
| SMILES | O=C(OC)CC(N)C1=CC=C(SC)C=C1.[H]Cl |
| Synonyms | methyl 3-amino-3-[4-(methylsulfanyl)phenyl]propanoate hydrochloride,
1258649-52-3,
AC1Q3BXG,
AKOS008121041,
MCULE-5545720212,
NE33113,
EN300-68308,
Z1263602413,
|
| Complexity | 203 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 2 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 261.059g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 16 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 261.764g/mol |
| Monoisotopic Mass | 261.059g/mol |
| Rotatable Bond Count | 5 |
| Topological Polar Surface Area | 77.6A^2 |
| Undefined Atom Stereocenter Count | 1 |
| Undefined Bond Stereocenter Count | 0 |
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Certificate of Analysis
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