| CAS Number | 1272875-05-4 |
| Catalog Number | AG009Z04 |
| Chemical Name | 3-[(5-methylpyrimidin-2-yl)amino]benzoic acid |
| IUPAC Name | 3-[(5-methylpyrimidin-2-yl)amino]benzoic acid |
| InChI | InChI=1S/C12H11N3O2/c1-8-6-13-12(14-7-8)15-10-4-2-3-9(5-10)11(16)17/h2-7H,1H3,(H,16,17)(H,13,14,15) |
| InChI Key | VSXIGVBPKRAQTF-UHFFFAOYSA-N |
| MDL Number | MFCD19119330 |
| Molecular Formula | C12H11N3O2 |
| Molecular Weight | 229.2346 |
| SMILES | Cc1cnc(Nc2cccc(c2)C(O)=O)nc1 |
| Synonyms | 1272875-05-4,
3-(5-Methylpyrimidin-2-ylamino)benzoic acid,
Benzoic acid,3-[(5-methyl-2-pyrimidinyl)amino]-,
ZINC63048197,
AKOS006176674,
CS-0059783,
3-((5-Methylpyrimidin-2-yl)amino)benzoic acid,
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| Complexity | 265 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 229.085g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 17 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 229.239g/mol |
| Monoisotopic Mass | 229.085g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 75.1A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2 |
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Certificate of Analysis
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