| CAS Number | 1261954-99-7 |
| Catalog Number | AG00HNX3(AGN-PC-0WNPOF) |
| Chemical Name | 2-Hydroxy-5-(4-T-butylphenyl)isonicotinic acid |
| IUPAC Name | 5-(4-tert-butylphenyl)-2-oxo-1H-pyridine-4-carboxylic acid |
| InChI | InChI=1S/C16H17NO3/c1-16(2,3)11-6-4-10(5-7-11)13-9-17-14(18)8-12(13)15(19)20/h4-9H,1-3H3,(H,17,18)(H,19,20) |
| InChI Key | YQBLRHVZFWIFLH-UHFFFAOYSA-N |
| MDL Number | MFCD18317769 |
| Molecular Formula | C16H17NO3 |
| Molecular Weight | 271.3111 |
| SMILES | Oc1ncc(c(c1)C(=O)O)c1ccc(cc1)C(C)(C)C |
| Synonyms | 2-HYDROXY-5-(4-T-BUTYLPHENYL)ISONICOTINIC ACID,
1261954-99-7,
DTXSID30687742,
MFCD18317769,
ZINC65348217,
5-(4-tert-Butylphenyl)-2-oxo-1,2-dihydropyridine-4-carboxylic acid,
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| Complexity | 474 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 271.121g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 20 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 271.316g/mol |
| Monoisotopic Mass | 271.121g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 66.4A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.3 |
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Certificate of Analysis
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