| CAS Number | 1221792-58-0 |
| Catalog Number | AG00IXKV(AGN-PC-0WB2O3) |
| Chemical Name | 3-(3-(2-Chloroacetamido)phenyl)propanoic acid |
| IUPAC Name | 3-[3-[(2-chloroacetyl)amino]phenyl]propanoic acid |
| InChI | InChI=1S/C11H12ClNO3/c12-7-10(14)13-9-3-1-2-8(6-9)4-5-11(15)16/h1-3,6H,4-5,7H2,(H,13,14)(H,15,16) |
| InChI Key | RPOMZMMDPSBKLY-UHFFFAOYSA-N |
| MDL Number | MFCD16140271 |
| Molecular Formula | C11H12ClNO3 |
| Molecular Weight | 241.6709 |
| SMILES | C1=CC(=CC(=C1)NC(=O)CCl)CCC(=O)O |
| Synonyms | N-chloroacetyl-3-aminophenylpropionic acid,
1221792-58-0,
3-(3-(2-Chloroacetamido)phenyl)propanoic acid,
3-[3-(2-chloroacetamido)phenyl]propanoic acid,
KS-00002B3W,
MFCD16140271,
SBB099490,
ZINC43828306,
AKOS005073899,
RP13814,
SS-3947,
AJ-109042,
3-[3-(2-chloroacetylamino)phenyl]propanoic acid,
|
| Complexity | 258 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 241.051g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 16 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 241.671g/mol |
| Monoisotopic Mass | 241.051g/mol |
| Rotatable Bond Count | 5 |
| Topological Polar Surface Area | 66.4A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.5 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number