| CAS Number | 927981-91-7 |
| Catalog Number | AG01DLDR(AGN-PC-0WBWRP) |
| Chemical Name | 3-(4,6-Dimethylpyrimidin-2-oxy)benzoic acid |
| IUPAC Name | 3-(4,6-dimethylpyrimidin-2-yl)oxybenzoic acid |
| InChI | InChI=1S/C13H12N2O3/c1-8-6-9(2)15-13(14-8)18-11-5-3-4-10(7-11)12(16)17/h3-7H,1-2H3,(H,16,17) |
| InChI Key | ADWNZYOLLNWXOU-UHFFFAOYSA-N |
| MDL Number | MFCD09262519 |
| Molecular Formula | C13H12N2O3 |
| Molecular Weight | 244.2460 |
| SMILES | CC1=NC(=NC(=C1)C)OC=1C=C(C(=O)O)C=CC1 |
| Synonyms | 3-(4,6-Dimethylpyrimidin-2-oxy)benzoic acid,
927981-91-7,
3-((4,6-Dimethylpyrimidin-2-yl)oxy)benzoic acid,
3-(4,6-dimethylpyrimidin-2-yloxy)benzoic acid,
3-[(4,6-dimethylpyrimidin-2-yl)oxy]benzoic acid,
CTK6B5099,
DTXSID10586466,
ZX-AT012182,
MFCD09262519,
OR2554,
ZINC11849358,
AKOS002674916,
ABA-9403526,
AS-49888,
TR-048602,
BB 0261775,
331461-84-8,
|
| Complexity | 288 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 244.085g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 18 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 244.25g/mol |
| Monoisotopic Mass | 244.085g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 72.3A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.4 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number