| CAS Number | 1153977-49-1 |
| Catalog Number | AG01B21W |
| Chemical Name | 1-[(2-methoxyphenyl)methyl]-1H-1,3-benzodiazole-5-carboxylic acid |
| IUPAC Name | 1-[(2-methoxyphenyl)methyl]benzimidazole-5-carboxylic acid |
| InChI | InChI=1S/C16H14N2O3/c1-21-15-5-3-2-4-12(15)9-18-10-17-13-8-11(16(19)20)6-7-14(13)18/h2-8,10H,9H2,1H3,(H,19,20) |
| InChI Key | BJCHPYIMIIMELR-UHFFFAOYSA-N |
| MDL Number | MFCD13729623 |
| Molecular Formula | C16H14N2O3 |
| Molecular Weight | 282.2940 |
| SMILES | COC1=C(CN2C3=C(C=C(C(O)=O)C=C3)N=C2)C=CC=C1 |
| Synonyms | 1-[(2-methoxyphenyl)methyl]-1H-1,3-benzodiazole-5-carboxylic acid,
1153977-49-1,
ZINC36780048,
AKOS009585232,
Z2511827047,
|
| Complexity | 377 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 282.1g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 21 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 282.299g/mol |
| Monoisotopic Mass | 282.1g/mol |
| Rotatable Bond Count | 4 |
| Topological Polar Surface Area | 64.4A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.5 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number