| CAS Number | 1259986-39-4 |
| Catalog Number | AG01FNN0(AGN-PC-3H4BG3) |
| Chemical Name | 2-Amino-3-(2-bromo-4-methylphenyl)propanoic acid |
| IUPAC Name | 2-amino-3-(2-bromo-4-methylphenyl)propanoic acid |
| InChI | InChI=1S/C10H12BrNO2/c1-6-2-3-7(8(11)4-6)5-9(12)10(13)14/h2-4,9H,5,12H2,1H3,(H,13,14) |
| InChI Key | ZYNHHRLIBMEBBP-UHFFFAOYSA-N |
| MDL Number | MFCD09915427 |
| Molecular Formula | C10H12BrNO2 |
| Molecular Weight | 258.1118 |
| SMILES | O=C(O)C(N)CC1=CC=C(C)C=C1Br |
| Synonyms | 2-amino-3-(2-bromo-4-methylphenyl)propanoic acid,
AKOS017556049,
AS-67660,
1259986-39-4,
|
| 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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