| CAS Number | 1194709-31-3 |
| Catalog Number | AG01DTMR |
| Chemical Name | 2-amino-5-bromo-3,4-dimethylbenzoic acid |
| IUPAC Name | 2-amino-5-bromo-3,4-dimethylbenzoic acid |
| InChI | InChI=1S/C9H10BrNO2/c1-4-5(2)8(11)6(9(12)13)3-7(4)10/h3H,11H2,1-2H3,(H,12,13) |
| InChI Key | IGCIQFVTSAKTQX-UHFFFAOYSA-N |
| MDL Number | MFCD31642450 |
| Molecular Formula | C9H10BrNO2 |
| Molecular Weight | 244.0852 |
| SMILES | Cc1c(C)c(N)c(cc1Br)C(O)=O |
| Synonyms | 2-amino-5-bromo-3,4-dimethylbenzoic acid,
1194709-31-3,
SCHEMBL13917234,
IGCIQFVTSAKTQX-UHFFFAOYSA-N,
ZINC224478133,
AS-64747,
CS-0047392,
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| Complexity | 210 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 242.98949g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 13 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 244.08g/mol |
| Monoisotopic Mass | 242.98949g/mol |
| Rotatable Bond Count | 1 |
| Topological Polar Surface Area | 63.3Ų |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.7 |
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Certificate of Analysis
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