| CAS Number | 919617-19-9 |
| Catalog Number | AG019NDO |
| Chemical Name | 3-((2-[(4-Bromophenyl)amino]-2-oxoethyl)thio)propanoic acid |
| IUPAC Name | 3-[2-(4-bromoanilino)-2-oxoethyl]sulfanylpropanoic acid |
| InChI | InChI=1S/C11H12BrNO3S/c12-8-1-3-9(4-2-8)13-10(14)7-17-6-5-11(15)16/h1-4H,5-7H2,(H,13,14)(H,15,16) |
| InChI Key | DWRBFBLHRWMJEK-UHFFFAOYSA-N |
| MDL Number | MFCD09928093 |
| Molecular Formula | C11H12BrNO3S |
| Molecular Weight | 318.1869 |
| SMILES | OC(CCSCC(NC1=CC=C(Br)C=C1)=O)=O |
| Synonyms | 3-({[(4-bromophenyl)carbamoyl]methyl}sulfanyl)propanoic acid,
919617-19-9,
3-({2-[(4-bromophenyl)amino]-2-oxoethyl}thio)propanoic acid,
AC1Q75R9,
CTK7G5386,
ZINC19423602,
AKOS000168920,
MCULE-9709020627,
EN300-40115,
Z17834963,
3-((2-[(4-bromophenyl)amino]-2-oxoethyl)thio)propanoic acid,
|
| Complexity | 267 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 316.972g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 17 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 318.185g/mol |
| Monoisotopic Mass | 316.972g/mol |
| Rotatable Bond Count | 6 |
| Topological Polar Surface Area | 91.7A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number