| CAS Number | 1456000-34-2 |
| Catalog Number | AG001D7C(AGN-PC-0EC8DG) |
| Chemical Name | 2-(4-Methoxybenzylamino)-5-bromopyridine-3-carboxylic acid |
| IUPAC Name | 5-bromo-2-[(4-methoxyphenyl)methylamino]pyridine-3-carboxylic acid |
| InChI | InChI=1S/C14H13BrN2O3/c1-20-11-4-2-9(3-5-11)7-16-13-12(14(18)19)6-10(15)8-17-13/h2-6,8H,7H2,1H3,(H,16,17)(H,18,19) |
| InChI Key | DQWQZYIWJHDTRH-UHFFFAOYSA-N |
| MDL Number | MFCD22576471 |
| Molecular Formula | C14H13BrN2O3 |
| Molecular Weight | 337.1686 |
| SMILES | COc1ccc(CNc2ncc(Br)cc2C(O)=O)cc1 |
| Synonyms | 1456000-34-2,
5-Bromo-2-((4-methoxybenzyl)amino)nicotinic acid,
5-BROMO-2-(4-METHOXYBENZYLAMINO)NICOTINIC ACID,
MFCD22576471,
ZINC50042987,
AKOS011274140,
CS-W000489,
AK162774,
AX8294788,
2-(4-Methoxybenzylamino)-5-bromopyridine-3-carboxylic acid,
3-Pyridinecarboxylic acid, 5-bromo-2-[[(4-methoxyphenyl)methyl]amino]-,
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| Complexity | 322 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 336.011g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 20 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 337.173g/mol |
| Monoisotopic Mass | 336.011g/mol |
| Rotatable Bond Count | 5 |
| Topological Polar Surface Area | 71.4A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3.4 |
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Certificate of Analysis
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