| CAS Number | 1153985-53-5 |
| Catalog Number | AG01B17W |
| Chemical Name | 1-(2,5-dimethylphenyl)-1H-1,3-benzodiazole-5-carboxylic acid |
| IUPAC Name | 1-(2,5-dimethylphenyl)benzimidazole-5-carboxylic acid |
| InChI | InChI=1S/C16H14N2O2/c1-10-3-4-11(2)15(7-10)18-9-17-13-8-12(16(19)20)5-6-14(13)18/h3-9H,1-2H3,(H,19,20) |
| InChI Key | RDIBFASVCUAPMF-UHFFFAOYSA-N |
| MDL Number | MFCD13729598 |
| Molecular Formula | C16H14N2O2 |
| Molecular Weight | 266.2946 |
| SMILES | CC1=CC(N2C3=C(C=C(C(O)=O)C=C3)N=C2)=C(C)C=C1 |
| Synonyms | 1-(2,5-dimethylphenyl)-1H-1,3-benzodiazole-5-carboxylic acid,
1153985-53-5,
ZINC36780008,
AKOS009585231,
MCULE-3485841161,
Z1824482418,
|
| Complexity | 374 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 266.106g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 20 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 266.3g/mol |
| Monoisotopic Mass | 266.106g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 55.1A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3.4 |
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Certificate of Analysis
Lot Number