| CAS Number | 1623120-79-5 |
| Catalog Number | AG00ANZC(AGN-PC-0WR22P) |
| Chemical Name | 2-AMino-4-broMo-5-Methoxy-benzoic acid |
| IUPAC Name | 2-amino-4-bromo-5-methoxybenzoic acid |
| InChI | InChI=1S/C8H8BrNO3/c1-13-7-2-4(8(11)12)6(10)3-5(7)9/h2-3H,10H2,1H3,(H,11,12) |
| InChI Key | AGOBBCBXDHIZOJ-UHFFFAOYSA-N |
| MDL Number | MFCD22568951 |
| Molecular Formula | C8H8BrNO3 |
| Molecular Weight | 246.0580 |
| SMILES | O=C(O)C1=CC(OC)=C(Br)C=C1N |
| Synonyms | 2-Amino-4-bromo-5-methoxybenzoic acid,
1623120-79-5,
2-Amino-4-bromo-5-methoxy-benzoic acid,
SCHEMBL15972615,
ZINC95640772,
AKOS027427528,
DS-18926,
Z2696618734,
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| Complexity | 200 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 244.969g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 13 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 246.06g/mol |
| Monoisotopic Mass | 244.969g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 72.6A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2 |
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Certificate of Analysis
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