| CAS Number | 1270310-63-8 |
| Catalog Number | AG01FNR5(AGN-PC-3H4BHD) |
| Chemical Name | 2-Amino-3-(4-bromo-2-methylphenyl)propanoic acid |
| IUPAC Name | 2-amino-3-(4-bromo-2-methylphenyl)propanoic acid |
| InChI | InChI=1S/C10H12BrNO2/c1-6-4-8(11)3-2-7(6)5-9(12)10(13)14/h2-4,9H,5,12H2,1H3,(H,13,14) |
| InChI Key | XNWPJVXADOXWOV-UHFFFAOYSA-N |
| MDL Number | MFCD18696621 |
| Molecular Formula | C10H12BrNO2 |
| Molecular Weight | 258.1118 |
| SMILES | NC(CC1=CC=C(Br)C=C1C)C(O)=O |
| Synonyms | 2-amino-3-(4-bromo-2-methylphenyl)propanoic acid,
AS-67661,
1270310-63-8,
|
| Complexity | 210 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 257.00514g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 14 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 258.11g/mol |
| Monoisotopic Mass | 257.00514g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 63.3Ų |
| Undefined Atom Stereocenter Count | 1 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | -0.4 |
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Certificate of Analysis
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